4-[2-(difluoromethoxy)-4-fluoroanilino]cyclohexane-1-carboxylic acid

C14H16F3NO3 — CID 122029934

IUPAC4-[2-(difluoromethoxy)-4-fluoroanilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ccc(F)cc2OC(F)F)CC1
InChIInChI=1S/C14H16F3NO3/c15-9-3-6-11(12(7-9)21-14(16)17)18-10-4-1-8(2-5-10)13(19)20/h3,6-8,10,14,18H,1-2,4-5H2,(H,19,20)
InChIKeyJGBHVUIDPMPJKG-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.48
Rot. Bonds5

About 4-[2-(difluoromethoxy)-4-fluoroanilino]cyclohexane-1-carboxylic acid

4-[2-(difluoromethoxy)-4-fluoroanilino]cyclohexane-1-carboxylic acid (PubChem CID 122029934) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 4-[2-(difluoromethoxy)-4-fluoroanilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(difluoromethoxy)-4-fluoroanilino]cyclohexane-1-carboxylic acid
PubChem CID122029934
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name4-[2-(difluoromethoxy)-4-fluoroanilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ccc(F)cc2OC(F)F)CC1
InChIInChI=1S/C14H16F3NO3/c15-9-3-6-11(12(7-9)21-14(16)17)18-10-4-1-8(2-5-10)13(19)20/h3,6-8,10,14,18H,1-2,4-5H2,(H,19,20)
InChIKeyJGBHVUIDPMPJKG-UHFFFAOYSA-N
XLogP3.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-fluoro-2-(oxan-4-yloxy)anilino]cyclohexane-1-carboxylic acid
CID 122034174
4-[3-(difluoromethoxy)-4-methylanilino]cyclohexane-1-carboxylic acid
CID 122029563
4-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120674092
1-[2-(difluoromethoxy)-4-fluorophenyl]-3-(4-hydroxycyclohexyl)urea
CID 75533935
4-[(6-fluoro-2-methylquinolin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122060187
4-[[6-(difluoromethoxy)-3-pyridinyl]amino]cyclohexane-1-carboxylic acid
CID 122034034
1-[2-(difluoromethoxy)-4-fluorobenzoyl]pyrrolidine-3-carboxylic acid
CID 119355247
cis-(1R,3S)-3-(2-carbamoyl-4-fluoroanilino)cyclopentane-1-carboxylic acid
CID 106322091
N-(4-aminocyclohexyl)-2-(difluoromethoxy)-4-fluorobenzamide;hydrochloride
CID 119475467
3-[2-(difluoromethoxy)-5-fluorophenoxy]-N-[4-(pyrimidin-2-ylamino)cyclohexyl]cyclobutane-1-carboxamide
CID 139369105
4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509911
4-(4-fluoro-2-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid
CID 171115826

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethoxy)-4-fluoroanilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(difluoromethoxy)-4-fluoroanilino]cyclohexane-1-carboxylic acid (CID 122029934) is 4-[2-(difluoromethoxy)-4-fluoroanilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(difluoromethoxy)-4-fluoroanilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(difluoromethoxy)-4-fluoroanilino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2ccc(F)cc2OC(F)F)CC1.
What is the InChIKey of 4-[2-(difluoromethoxy)-4-fluoroanilino]cyclohexane-1-carboxylic acid?
The InChIKey is JGBHVUIDPMPJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c15-9-3-6-11(12(7-9)21-14(16)17)18-10-4-1-8(2-5-10)13(19)20/h3,6-8,10,14,18H,1-2,4-5H2,(H,19,20).
What are the key properties of 4-[2-(difluoromethoxy)-4-fluoroanilino]cyclohexane-1-carboxylic acid?
4-[2-(difluoromethoxy)-4-fluoroanilino]cyclohexane-1-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethoxy)-4-fluoroanilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122029934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).