bis(2-[4-chloro-2-methyl-9-(trifluoromethyl)fluoren-9-yl]oxyacetic acid);(1R)-1-phenylethanamine

C42H35Cl2F6NO6 — CID 161190718

IUPACbis(2-[4-chloro-2-methyl-9-(trifluoromethyl)fluoren-9-yl]oxyacetic acid);(1R)-1-phenylethanamine
SMILESC[C@@H](N)c1ccccc1.Cc1cc(Cl)c2c(c1)C(OCC(=O)O)(C(F)(F)F)c1ccccc1-2.Cc1cc(Cl)c2c(c1)C(OCC(=O)O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/2C17H12ClF3O3.C8H11N/c2*1-9-6-12-15(13(18)7-9)10-4-2-3-5-11(10)16(12,17(19,20)21)24-8-14(22)23;1-7(9)8-5-3-2-4-6-8/h2*2-7H,8H2,1H3,(H,22,23);2-7H,9H2,1H3/t;;7-/m..1/s1
InChIKeyUTRKPSUACKDXAS-ATMWKJRWSA-N
MW834.64 g/mol
LogP10.78
Rot. Bonds7

About bis(2-[4-chloro-2-methyl-9-(trifluoromethyl)fluoren-9-yl]oxyacetic acid);(1R)-1-phenylethanamine

bis(2-[4-chloro-2-methyl-9-(trifluoromethyl)fluoren-9-yl]oxyacetic acid);(1R)-1-phenylethanamine (PubChem CID 161190718) has the molecular formula C42H35Cl2F6NO6 and a molecular weight of 834.64 g/mol. Its IUPAC name is bis(2-[4-chloro-2-methyl-9-(trifluoromethyl)fluoren-9-yl]oxyacetic acid);(1R)-1-phenylethanamine.

Molecular Properties

Compound Namebis(2-[4-chloro-2-methyl-9-(trifluoromethyl)fluoren-9-yl]oxyacetic acid);(1R)-1-phenylethanamine
PubChem CID161190718
Molecular FormulaC42H35Cl2F6NO6
Molecular Weight834.64 g/mol
Exact Mass833.17
IUPAC Namebis(2-[4-chloro-2-methyl-9-(trifluoromethyl)fluoren-9-yl]oxyacetic acid);(1R)-1-phenylethanamine
SMILESC[C@@H](N)c1ccccc1.Cc1cc(Cl)c2c(c1)C(OCC(=O)O)(C(F)(F)F)c1ccccc1-2.Cc1cc(Cl)c2c(c1)C(OCC(=O)O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/2C17H12ClF3O3.C8H11N/c2*1-9-6-12-15(13(18)7-9)10-4-2-3-5-11(10)16(12,17(19,20)21)24-8-14(22)23;1-7(9)8-5-3-2-4-6-8/h2*2-7H,8H2,1H3,(H,22,23);2-7H,9H2,1H3/t;;7-/m..1/s1
InChIKeyUTRKPSUACKDXAS-ATMWKJRWSA-N
XLogP10.78
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.64
LogP ≤ 510.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

bis(4-chloro-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylic acid);(1S)-1-phenylethanamine
CID 158464520
2,9-dihydroxy-9-(trifluoromethyl)fluorene-4-carboxylic acid;(1S)-1-phenylethanamine
CID 143972550
(1R)-1-phenylethanamine;propan-2-one
CID 54416751
fluorobenzene;2-hydroxyacetic acid;1-phenylethanamine
CID 173397063
1-phenylethanamine;toluene
CID 143029898
methanol;molecular fluorine;1-phenylethanamine;hydrate
CID 144635435
2-isocyanoacetic acid;1-phenylethanamine
CID 88788030
1-amino-3-(2-chloro-4-methylphenyl)-1-phenylpropan-2-one
CID 106871178
ethane;(1R)-1-phenylethanamine
CID 142977390
2-amino-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid
CID 159871794
ethyl 9-hydroxy-9-(trifluoromethyl)fluorene-4-carboxylate
CID 59493198
(1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 104893346

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-chloro-2-methyl-9-(trifluoromethyl)fluoren-9-yl]oxyacetic acid);(1R)-1-phenylethanamine?
The IUPAC name of bis(2-[4-chloro-2-methyl-9-(trifluoromethyl)fluoren-9-yl]oxyacetic acid);(1R)-1-phenylethanamine (CID 161190718) is bis(2-[4-chloro-2-methyl-9-(trifluoromethyl)fluoren-9-yl]oxyacetic acid);(1R)-1-phenylethanamine.
What is the SMILES notation for bis(2-[4-chloro-2-methyl-9-(trifluoromethyl)fluoren-9-yl]oxyacetic acid);(1R)-1-phenylethanamine?
The canonical SMILES for bis(2-[4-chloro-2-methyl-9-(trifluoromethyl)fluoren-9-yl]oxyacetic acid);(1R)-1-phenylethanamine is C[C@@H](N)c1ccccc1.Cc1cc(Cl)c2c(c1)C(OCC(=O)O)(C(F)(F)F)c1ccccc1-2.Cc1cc(Cl)c2c(c1)C(OCC(=O)O)(C(F)(F)F)c1ccccc1-2.
What is the InChIKey of bis(2-[4-chloro-2-methyl-9-(trifluoromethyl)fluoren-9-yl]oxyacetic acid);(1R)-1-phenylethanamine?
The InChIKey is UTRKPSUACKDXAS-ATMWKJRWSA-N. The full InChI is InChI=1S/2C17H12ClF3O3.C8H11N/c2*1-9-6-12-15(13(18)7-9)10-4-2-3-5-11(10)16(12,17(19,20)21)24-8-14(22)23;1-7(9)8-5-3-2-4-6-8/h2*2-7H,8H2,1H3,(H,22,23);2-7H,9H2,1H3/t;;7-/m..1/s1.
What are the key properties of bis(2-[4-chloro-2-methyl-9-(trifluoromethyl)fluoren-9-yl]oxyacetic acid);(1R)-1-phenylethanamine?
bis(2-[4-chloro-2-methyl-9-(trifluoromethyl)fluoren-9-yl]oxyacetic acid);(1R)-1-phenylethanamine has a molecular weight of 834.64 g/mol, XLogP of 10.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-chloro-2-methyl-9-(trifluoromethyl)fluoren-9-yl]oxyacetic acid);(1R)-1-phenylethanamine is sourced from PubChem (CID 161190718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).