(2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)acetonitrile;bis(2-(6-fluoro-1H-indol-3-yl)ethanamine);bis(2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine);3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde

C84H81F17N10O10 — CID 159888194

IUPAC(2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)acetonitrile;bis(2-(6-fluoro-1H-indol-3-yl)ethanamine);bis(2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine);3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
SMILESFc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1.Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1.N#CCc1c[nH]c2cc(F)ccc12.NCCc1c[nH]c2cc(F)ccc12.NCCc1c[nH]c2cc(F)ccc12.O=C(O)[C@@H](O)[C@H](O)C(=O)O.O=Cc1cccc(OCC(F)(F)C(F)F)c1
InChIInChI=1S/2C20H19F5N2O.C10H8F4O2.2C10H11FN2.C10H7FN2.C4H6O6/c2*21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23;11-9(12)10(13,14)6-16-8-3-1-2-7(4-8)5-15;3*11-8-1-2-9-7(3-4-12)6-13-10(9)5-8;5-1(3(7)8)2(6)4(9)10/h2*1-5,8-9,11,19,26-27H,6-7,10,12H2;1-5,9H,6H2;2*1-2,5-6,13H,3-4,12H2;1-2,5-6,13H,3H2;1-2,5-6H,(H,7,8)(H,9,10)/t;;;;;;1-,2-/m......0/s1
InChIKeySSQNNIFZERBSEL-CLKHGBBCSA-N
MW1713.60 g/mol
LogP16.48
Rot. Bonds31

About (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)acetonitrile;bis(2-(6-fluoro-1H-indol-3-yl)ethanamine);bis(2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine);3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde

(2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)acetonitrile;bis(2-(6-fluoro-1H-indol-3-yl)ethanamine);bis(2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine);3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde (PubChem CID 159888194) has the molecular formula C84H81F17N10O10 and a molecular weight of 1713.60 g/mol. Its IUPAC name is (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)acetonitrile;bis(2-(6-fluoro-1H-indol-3-yl)ethanamine);bis(2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine);3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde.

Molecular Properties

Compound Name(2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)acetonitrile;bis(2-(6-fluoro-1H-indol-3-yl)ethanamine);bis(2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine);3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
PubChem CID159888194
Molecular FormulaC84H81F17N10O10
Molecular Weight1713.60 g/mol
Exact Mass1712.59
IUPAC Name(2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)acetonitrile;bis(2-(6-fluoro-1H-indol-3-yl)ethanamine);bis(2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine);3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
SMILESFc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1.Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1.N#CCc1c[nH]c2cc(F)ccc12.NCCc1c[nH]c2cc(F)ccc12.NCCc1c[nH]c2cc(F)ccc12.O=C(O)[C@@H](O)[C@H](O)C(=O)O.O=Cc1cccc(OCC(F)(F)C(F)F)c1
InChIInChI=1S/2C20H19F5N2O.C10H8F4O2.2C10H11FN2.C10H7FN2.C4H6O6/c2*21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23;11-9(12)10(13,14)6-16-8-3-1-2-7(4-8)5-15;3*11-8-1-2-9-7(3-4-12)6-13-10(9)5-8;5-1(3(7)8)2(6)4(9)10/h2*1-5,8-9,11,19,26-27H,6-7,10,12H2;1-5,9H,6H2;2*1-2,5-6,13H,3-4,12H2;1-2,5-6,13H,3H2;1-2,5-6H,(H,7,8)(H,9,10)/t;;;;;;1-,2-/m......0/s1
InChIKeySSQNNIFZERBSEL-CLKHGBBCSA-N
XLogP16.48
TPSA338.66 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001713.60
LogP ≤ 516.48
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-(6-fluoro-1H-indol-3-yl)ethanamine;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-[3-(2,2,3-trifluorobutoxy)phenyl]methanimine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
CID 157314846
2-(6-fluoro-1H-indol-3-yl)-N,N-bis[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;2-(6-fluoro-1H-indol-3-yl)ethanamine;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methanimine;6-fluoro-3-[4-[3-(2,2,3,3-tetrafluoropropoxy)phenyl]butyl]-1H-indole;1-methyl-3-(2,2,3,3-tetrafluoropropoxy)benzene;3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
CID 158444619
(2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;iodomethane;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride
CID 158500712
CID 159817493
CID 159817493
2-[1-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-5-[(1R)-1,2-dihydroxyethyl]indol-3-yl]-2-oxoacetic acid;5-ethenyl-1H-indole;5-[4-(5-ethenylindol-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile;1H-indole-5-carbaldehyde;methyl 2-[1-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-5-ethenylindol-3-yl]-2-oxoacetate
CID 161514121
2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;4-fluoro-1H-indole-3-carbaldehyde;2-(4-fluoro-1H-indol-3-yl)acetonitrile;2-(4-fluoro-1H-indol-3-yl)ethanamine;4-methoxy-1H-indole-3-carbaldehyde
CID 157098803
7-ethyl-1H-indole;7-fluoro-1H-indole;1H-indole-7-carbaldehyde;1H-indole-7-carboxylic acid;1H-indol-7-ol;2-(1H-indol-7-yloxy)acetonitrile;7-methoxy-1H-indole;7-methyl-1H-indole;methyl 1H-indole-7-carboxylate
CID 159130321

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)acetonitrile;bis(2-(6-fluoro-1H-indol-3-yl)ethanamine);bis(2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine);3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde?
The IUPAC name of (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)acetonitrile;bis(2-(6-fluoro-1H-indol-3-yl)ethanamine);bis(2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine);3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde (CID 159888194) is (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)acetonitrile;bis(2-(6-fluoro-1H-indol-3-yl)ethanamine);bis(2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine);3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde.
What is the SMILES notation for (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)acetonitrile;bis(2-(6-fluoro-1H-indol-3-yl)ethanamine);bis(2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine);3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde?
The canonical SMILES for (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)acetonitrile;bis(2-(6-fluoro-1H-indol-3-yl)ethanamine);bis(2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine);3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde is Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1.Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1.N#CCc1c[nH]c2cc(F)ccc12.NCCc1c[nH]c2cc(F)ccc12.NCCc1c[nH]c2cc(F)ccc12.O=C(O)[C@@H](O)[C@H](O)C(=O)O.O=Cc1cccc(OCC(F)(F)C(F)F)c1.
What is the InChIKey of (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)acetonitrile;bis(2-(6-fluoro-1H-indol-3-yl)ethanamine);bis(2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine);3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde?
The InChIKey is SSQNNIFZERBSEL-CLKHGBBCSA-N. The full InChI is InChI=1S/2C20H19F5N2O.C10H8F4O2.2C10H11FN2.C10H7FN2.C4H6O6/c2*21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23;11-9(12)10(13,14)6-16-8-3-1-2-7(4-8)5-15;3*11-8-1-2-9-7(3-4-12)6-13-10(9)5-8;5-1(3(7)8)2(6)4(9)10/h2*1-5,8-9,11,19,26-27H,6-7,10,12H2;1-5,9H,6H2;2*1-2,5-6,13H,3-4,12H2;1-2,5-6,13H,3H2;1-2,5-6H,(H,7,8)(H,9,10)/t;;;;;;1-,2-/m......0/s1.
What are the key properties of (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)acetonitrile;bis(2-(6-fluoro-1H-indol-3-yl)ethanamine);bis(2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine);3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde?
(2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)acetonitrile;bis(2-(6-fluoro-1H-indol-3-yl)ethanamine);bis(2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine);3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde has a molecular weight of 1713.60 g/mol, XLogP of 16.48, 31 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)acetonitrile;bis(2-(6-fluoro-1H-indol-3-yl)ethanamine);bis(2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine);3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde is sourced from PubChem (CID 159888194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).