4-[1-(4-aminoanilino)ethenyl]-3-(ethylideneamino)-5-fluorophenol;3-fluoro-3-methylbutan-1-amine;formaldehyde;(2R)-2-methyloxolane

C27H40F2N4O3 — CID 168927222

IUPAC4-[1-(4-aminoanilino)ethenyl]-3-(ethylideneamino)-5-fluorophenol;3-fluoro-3-methylbutan-1-amine;formaldehyde;(2R)-2-methyloxolane
SMILESC=C(Nc1ccc(N)cc1)c1c(F)cc(O)cc1/N=C/C.C=O.CC(C)(F)CCN.C[C@@H]1CCCO1
InChIInChI=1S/C16H16FN3O.C5H12FN.C5H10O.CH2O/c1-3-19-15-9-13(21)8-14(17)16(15)10(2)20-12-6-4-11(18)5-7-12;1-5(2,6)3-4-7;1-5-3-2-4-6-5;1-2/h3-9,20-21H,2,18H2,1H3;3-4,7H2,1-2H3;5H,2-4H2,1H3;1H2/b19-3+;;;/t;;5-;/m..1./s1
InChIKeyANYFDXFEVLREQY-UYDGHESRSA-N
MW506.64 g/mol
LogP6.00
Rot. Bonds6

About 4-[1-(4-aminoanilino)ethenyl]-3-(ethylideneamino)-5-fluorophenol;3-fluoro-3-methylbutan-1-amine;formaldehyde;(2R)-2-methyloxolane

4-[1-(4-aminoanilino)ethenyl]-3-(ethylideneamino)-5-fluorophenol;3-fluoro-3-methylbutan-1-amine;formaldehyde;(2R)-2-methyloxolane (PubChem CID 168927222) has the molecular formula C27H40F2N4O3 and a molecular weight of 506.64 g/mol. Its IUPAC name is 4-[1-(4-aminoanilino)ethenyl]-3-(ethylideneamino)-5-fluorophenol;3-fluoro-3-methylbutan-1-amine;formaldehyde;(2R)-2-methyloxolane.

Molecular Properties

Compound Name4-[1-(4-aminoanilino)ethenyl]-3-(ethylideneamino)-5-fluorophenol;3-fluoro-3-methylbutan-1-amine;formaldehyde;(2R)-2-methyloxolane
PubChem CID168927222
Molecular FormulaC27H40F2N4O3
Molecular Weight506.64 g/mol
Exact Mass506.31
IUPAC Name4-[1-(4-aminoanilino)ethenyl]-3-(ethylideneamino)-5-fluorophenol;3-fluoro-3-methylbutan-1-amine;formaldehyde;(2R)-2-methyloxolane
SMILESC=C(Nc1ccc(N)cc1)c1c(F)cc(O)cc1/N=C/C.C=O.CC(C)(F)CCN.C[C@@H]1CCCO1
InChIInChI=1S/C16H16FN3O.C5H12FN.C5H10O.CH2O/c1-3-19-15-9-13(21)8-14(17)16(15)10(2)20-12-6-4-11(18)5-7-12;1-5(2,6)3-4-7;1-5-3-2-4-6-5;1-2/h3-9,20-21H,2,18H2,1H3;3-4,7H2,1-2H3;5H,2-4H2,1H3;1H2/b19-3+;;;/t;;5-;/m..1./s1
InChIKeyANYFDXFEVLREQY-UYDGHESRSA-N
XLogP6.00
TPSA122.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-2-(oxolan-2-ylmethoxy)acetamide
CID 168926953
4-N-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenyl]-1-N-methylbenzene-1,4-diamine
CID 168926957
N-(4-aminophenyl)-4-(2-methyl-1,4-oxazepan-4-yl)butanamide
CID 62988421
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] oxolane-2-carboxylate
CID 78625388
7-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]heptanamide
CID 119892317
1-(4-tert-butylphenyl)-3-(oxolan-2-yl)urea
CID 110706706
2,4-difluoro-6-hydroxy-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 71883389
1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-(oxolan-2-ylmethyl)urea
CID 72922007
N-[4-(3,5-dimethylanilino)phenyl]oxolane-2-carboxamide
CID 112986386
(2S)-N-(4-tert-butylphenyl)oxolane-2-carboxamide
CID 8779725
N'-[(2,4-difluorophenyl)methyl]-2-(ethylideneamino)-3-methyl-N-[1-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]but-2-enimidamide;2-methyloxane
CID 144502056
2,2,2-trifluoroethyl N-[4-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamate
CID 94033220

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-aminoanilino)ethenyl]-3-(ethylideneamino)-5-fluorophenol;3-fluoro-3-methylbutan-1-amine;formaldehyde;(2R)-2-methyloxolane?
The IUPAC name of 4-[1-(4-aminoanilino)ethenyl]-3-(ethylideneamino)-5-fluorophenol;3-fluoro-3-methylbutan-1-amine;formaldehyde;(2R)-2-methyloxolane (CID 168927222) is 4-[1-(4-aminoanilino)ethenyl]-3-(ethylideneamino)-5-fluorophenol;3-fluoro-3-methylbutan-1-amine;formaldehyde;(2R)-2-methyloxolane.
What is the SMILES notation for 4-[1-(4-aminoanilino)ethenyl]-3-(ethylideneamino)-5-fluorophenol;3-fluoro-3-methylbutan-1-amine;formaldehyde;(2R)-2-methyloxolane?
The canonical SMILES for 4-[1-(4-aminoanilino)ethenyl]-3-(ethylideneamino)-5-fluorophenol;3-fluoro-3-methylbutan-1-amine;formaldehyde;(2R)-2-methyloxolane is C=C(Nc1ccc(N)cc1)c1c(F)cc(O)cc1/N=C/C.C=O.CC(C)(F)CCN.C[C@@H]1CCCO1.
What is the InChIKey of 4-[1-(4-aminoanilino)ethenyl]-3-(ethylideneamino)-5-fluorophenol;3-fluoro-3-methylbutan-1-amine;formaldehyde;(2R)-2-methyloxolane?
The InChIKey is ANYFDXFEVLREQY-UYDGHESRSA-N. The full InChI is InChI=1S/C16H16FN3O.C5H12FN.C5H10O.CH2O/c1-3-19-15-9-13(21)8-14(17)16(15)10(2)20-12-6-4-11(18)5-7-12;1-5(2,6)3-4-7;1-5-3-2-4-6-5;1-2/h3-9,20-21H,2,18H2,1H3;3-4,7H2,1-2H3;5H,2-4H2,1H3;1H2/b19-3+;;;/t;;5-;/m..1./s1.
What are the key properties of 4-[1-(4-aminoanilino)ethenyl]-3-(ethylideneamino)-5-fluorophenol;3-fluoro-3-methylbutan-1-amine;formaldehyde;(2R)-2-methyloxolane?
4-[1-(4-aminoanilino)ethenyl]-3-(ethylideneamino)-5-fluorophenol;3-fluoro-3-methylbutan-1-amine;formaldehyde;(2R)-2-methyloxolane has a molecular weight of 506.64 g/mol, XLogP of 6.00, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-aminoanilino)ethenyl]-3-(ethylideneamino)-5-fluorophenol;3-fluoro-3-methylbutan-1-amine;formaldehyde;(2R)-2-methyloxolane is sourced from PubChem (CID 168927222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).