4-(2,4-difluoro-N-methylanilino)cyclohexane-1-carboxylic acid

C14H17F2NO2 — CID 115149069

IUPAC4-(2,4-difluoro-N-methylanilino)cyclohexane-1-carboxylic acid
SMILESCN(c1ccc(F)cc1F)C1CCC(C(=O)O)CC1
InChIInChI=1S/C14H17F2NO2/c1-17(13-7-4-10(15)8-12(13)16)11-5-2-9(3-6-11)14(18)19/h4,7-9,11H,2-3,5-6H2,1H3,(H,18,19)
InChIKeyHBJCYXSMXXGIPF-UHFFFAOYSA-N
MW269.29 g/mol
LogP3.04
Rot. Bonds3

About 4-(2,4-difluoro-N-methylanilino)cyclohexane-1-carboxylic acid

4-(2,4-difluoro-N-methylanilino)cyclohexane-1-carboxylic acid (PubChem CID 115149069) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 4-(2,4-difluoro-N-methylanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,4-difluoro-N-methylanilino)cyclohexane-1-carboxylic acid
PubChem CID115149069
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name4-(2,4-difluoro-N-methylanilino)cyclohexane-1-carboxylic acid
SMILESCN(c1ccc(F)cc1F)C1CCC(C(=O)O)CC1
InChIInChI=1S/C14H17F2NO2/c1-17(13-7-4-10(15)8-12(13)16)11-5-2-9(3-6-11)14(18)19/h4,7-9,11H,2-3,5-6H2,1H3,(H,18,19)
InChIKeyHBJCYXSMXXGIPF-UHFFFAOYSA-N
XLogP3.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[4-[cyclopropyl(methyl)amino]-3-fluorophenyl]ethanol
CID 63370674
4-amino-N-(2,4-difluorophenyl)-N-methylcyclohexane-1-carboxamide
CID 115150554
4-(bromomethyl)-N-cyclopropyl-2-fluoro-N-methylaniline
CID 107079857
5-(2,4-difluoro-N-methylanilino)piperidin-2-one
CID 170231777
2-[(2,4-difluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221405
1-[2-[cyclohexyl(methyl)amino]-5-fluorophenyl]ethanone
CID 43176961
3-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid
CID 82739555
1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4619215
cyclopropanecarboxylic acid;1-fluoro-3-methylbenzene
CID 144506974
2-[cyclopropyl(methyl)amino]-5-fluorobenzonitrile
CID 63668009
cis-(1S,3R)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 129466151
N-cyclopropyl-2-(ethylaminomethyl)-4-fluoro-N-methylaniline
CID 43313923

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoro-N-methylanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2,4-difluoro-N-methylanilino)cyclohexane-1-carboxylic acid (CID 115149069) is 4-(2,4-difluoro-N-methylanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2,4-difluoro-N-methylanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2,4-difluoro-N-methylanilino)cyclohexane-1-carboxylic acid is CN(c1ccc(F)cc1F)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(2,4-difluoro-N-methylanilino)cyclohexane-1-carboxylic acid?
The InChIKey is HBJCYXSMXXGIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-17(13-7-4-10(15)8-12(13)16)11-5-2-9(3-6-11)14(18)19/h4,7-9,11H,2-3,5-6H2,1H3,(H,18,19).
What are the key properties of 4-(2,4-difluoro-N-methylanilino)cyclohexane-1-carboxylic acid?
4-(2,4-difluoro-N-methylanilino)cyclohexane-1-carboxylic acid has a molecular weight of 269.29 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluoro-N-methylanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115149069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).