trans-(1R,2R)-2-[4-[(3,4-difluoro-5-methoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid

C18H17F2NO3 — CID 166274122

IUPACtrans-(1R,2R)-2-[4-[(3,4-difluoro-5-methoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(CNc2ccc([C@@H]3C[C@H]3C(=O)O)cc2)cc(F)c1F
InChIInChI=1S/C18H17F2NO3/c1-24-16-7-10(6-15(19)17(16)20)9-21-12-4-2-11(3-5-12)13-8-14(13)18(22)23/h2-7,13-14,21H,8-9H2,1H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyLGICWKFFUSDQKI-UONOGXRCSA-N
MW333.33 g/mol
LogP3.77
Rot. Bonds6

About trans-(1R,2R)-2-[4-[(3,4-difluoro-5-methoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[4-[(3,4-difluoro-5-methoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 166274122) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[(3,4-difluoro-5-methoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[(3,4-difluoro-5-methoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID166274122
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Nametrans-(1R,2R)-2-[4-[(3,4-difluoro-5-methoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(CNc2ccc([C@@H]3C[C@H]3C(=O)O)cc2)cc(F)c1F
InChIInChI=1S/C18H17F2NO3/c1-24-16-7-10(6-15(19)17(16)20)9-21-12-4-2-11(3-5-12)13-8-14(13)18(22)23/h2-7,13-14,21H,8-9H2,1H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyLGICWKFFUSDQKI-UONOGXRCSA-N
XLogP3.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1R,2R)-2-[4-[(3,4-difluoro-5-methoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 138987329
trans-(1R,2R)-2-[4-[(3-methoxy-1,2-thiazol-5-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid
CID 166253526
trans-(1S,2S)-2-(3,4-difluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 99805849
2-[(3-fluoro-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221253
trans-(1R,2R)-2-[4-[(3-methoxy-4-methylbenzoyl)amino]phenyl]cyclopropane-1-carboxylic acid
CID 154806151
trans-(1R,2R)-2-(3,4,5-trifluorophenyl)cyclopropane-1-carboxylic acid
CID 95003995
2-methoxy-4-[(3,4,5-trifluoroanilino)methyl]phenol
CID 62809836
4-[[[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688195
2-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975161
2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid
CID 106700567
trans-(1R,2R)-2-(5-bromo-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 93299464
2-(2-fluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 67289393

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[(3,4-difluoro-5-methoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[(3,4-difluoro-5-methoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid (CID 166274122) is trans-(1R,2R)-2-[4-[(3,4-difluoro-5-methoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[(3,4-difluoro-5-methoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[(3,4-difluoro-5-methoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid is COc1cc(CNc2ccc([C@@H]3C[C@H]3C(=O)O)cc2)cc(F)c1F.
What is the InChIKey of trans-(1R,2R)-2-[4-[(3,4-difluoro-5-methoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is LGICWKFFUSDQKI-UONOGXRCSA-N. The full InChI is InChI=1S/C18H17F2NO3/c1-24-16-7-10(6-15(19)17(16)20)9-21-12-4-2-11(3-5-12)13-8-14(13)18(22)23/h2-7,13-14,21H,8-9H2,1H3,(H,22,23)/t13-,14+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-[(3,4-difluoro-5-methoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[(3,4-difluoro-5-methoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 333.33 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[(3,4-difluoro-5-methoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 166274122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).