2-[1-(3,4-difluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

C16H19F2NO3 — CID 126786554

IUPAC2-[1-(3,4-difluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)C1CCCCC1C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H19F2NO3/c1-9(10-6-7-13(17)14(18)8-10)19-15(20)11-4-2-3-5-12(11)16(21)22/h6-9,11-12H,2-5H2,1H3,(H,19,20)(H,21,22)
InChIKeyNJMCWSWJPBESRN-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.03
Rot. Bonds4

About 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

2-[1-(3,4-difluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 126786554) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3,4-difluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID126786554
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name2-[1-(3,4-difluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)C1CCCCC1C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H19F2NO3/c1-9(10-6-7-13(17)14(18)8-10)19-15(20)11-4-2-3-5-12(11)16(21)22/h6-9,11-12H,2-5H2,1H3,(H,19,20)(H,21,22)
InChIKeyNJMCWSWJPBESRN-UHFFFAOYSA-N
XLogP3.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(3,4-dichlorophenyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978108
2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 60941223
2-[1-(3-fluoro-4-phenoxyphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975148
2-[1-(4-bromophenyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103977968
trans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124716098
N-[1-(3,4-difluorophenyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119269548
cis-(1R,2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124716099
2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103979010
2-[1-(4-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974742
cis-(1S,2R)-2-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 114092665
(1S,5R)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 26526461
2-[1-(3-methoxyphenyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978075

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 126786554) is 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is CC(NC(=O)C1CCCCC1C(=O)O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is NJMCWSWJPBESRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-9(10-6-7-13(17)14(18)8-10)19-15(20)11-4-2-3-5-12(11)16(21)22/h6-9,11-12H,2-5H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
2-[1-(3,4-difluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 311.33 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 126786554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).