3-cyclopropyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxylic acid

C17H22FNO2 — CID 79044460

IUPAC3-cyclopropyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxylic acid
SMILESCc1cc(F)cc(NC2(C(=O)O)CCCC(C3CC3)C2)c1
InChIInChI=1S/C17H22FNO2/c1-11-7-14(18)9-15(8-11)19-17(16(20)21)6-2-3-13(10-17)12-4-5-12/h7-9,12-13,19H,2-6,10H2,1H3,(H,20,21)
InChIKeyMJXSKPLHNFLWIT-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.97
Rot. Bonds4

About 3-cyclopropyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxylic acid

3-cyclopropyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxylic acid (PubChem CID 79044460) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-cyclopropyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-cyclopropyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxylic acid
PubChem CID79044460
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name3-cyclopropyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxylic acid
SMILESCc1cc(F)cc(NC2(C(=O)O)CCCC(C3CC3)C2)c1
InChIInChI=1S/C17H22FNO2/c1-11-7-14(18)9-15(8-11)19-17(16(20)21)6-2-3-13(10-17)12-4-5-12/h7-9,12-13,19H,2-6,10H2,1H3,(H,20,21)
InChIKeyMJXSKPLHNFLWIT-UHFFFAOYSA-N
XLogP3.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetic acid
CID 58288245
1-M-Tolylamino-cyclopentanecarboxylic acid
CID 229301
4-[4-(2-Cyclohexylbutanoylamino)phenyl]butanoic acid
CID 10687964
cis-(1R,2S)-2-[(3,5-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40493410
5-[4-[3-(Cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid
CID 121446929
2-[(2-Fluoro-5-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2917658
(2R)-2-Anilino-2-phenylpropanoic acid
CID 28065276
3-(3,5-Dimethylbenzyl)-2-methyl-4-oxo-4-{[3-(trifluoromethyl)phenyl]amino}butanoic acid
CID 3111413
3-[(4-Fluorophenyl)carbamoyl]-4-phenylpentanoic acid
CID 3598425
1-(4-Fluoro-phenylamino)-cyclohexanecarboxylic acid
CID 2759069
1-[[4-fluoro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 57338824
1-[[3-[[(2S,3R)-2-[4-(1,1-difluoroethyl)phenyl]-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid
CID 57344073

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-cyclopropyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxylic acid (CID 79044460) is 3-cyclopropyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-cyclopropyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-cyclopropyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxylic acid is Cc1cc(F)cc(NC2(C(=O)O)CCCC(C3CC3)C2)c1.
What is the InChIKey of 3-cyclopropyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxylic acid?
The InChIKey is MJXSKPLHNFLWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-11-7-14(18)9-15(8-11)19-17(16(20)21)6-2-3-13(10-17)12-4-5-12/h7-9,12-13,19H,2-6,10H2,1H3,(H,20,21).
What are the key properties of 3-cyclopropyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxylic acid?
3-cyclopropyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79044460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).