4-[3-(difluoromethoxy)-4-methylanilino]cyclohexane-1-carboxylic acid

C15H19F2NO3 — CID 122029563

IUPAC4-[3-(difluoromethoxy)-4-methylanilino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(NC2CCC(C(=O)O)CC2)cc1OC(F)F
InChIInChI=1S/C15H19F2NO3/c1-9-2-5-12(8-13(9)21-15(16)17)18-11-6-3-10(4-7-11)14(19)20/h2,5,8,10-11,15,18H,3-4,6-7H2,1H3,(H,19,20)
InChIKeyZPDBPIAXQRAIMJ-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.65
Rot. Bonds5

About 4-[3-(difluoromethoxy)-4-methylanilino]cyclohexane-1-carboxylic acid

4-[3-(difluoromethoxy)-4-methylanilino]cyclohexane-1-carboxylic acid (PubChem CID 122029563) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is 4-[3-(difluoromethoxy)-4-methylanilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(difluoromethoxy)-4-methylanilino]cyclohexane-1-carboxylic acid
PubChem CID122029563
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name4-[3-(difluoromethoxy)-4-methylanilino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(NC2CCC(C(=O)O)CC2)cc1OC(F)F
InChIInChI=1S/C15H19F2NO3/c1-9-2-5-12(8-13(9)21-15(16)17)18-11-6-3-10(4-7-11)14(19)20/h2,5,8,10-11,15,18H,3-4,6-7H2,1H3,(H,19,20)
InChIKeyZPDBPIAXQRAIMJ-UHFFFAOYSA-N
XLogP3.65
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(difluoromethoxy)-4-methylphenyl]cyclopropanecarboxamide
CID 56790840
4-[[6-(difluoromethoxy)-3-pyridinyl]amino]cyclohexane-1-carboxylic acid
CID 122034034
4-[2-(difluoromethoxy)-4-fluoroanilino]cyclohexane-1-carboxylic acid
CID 122029934
3-[3-(difluoromethoxy)-4-methylanilino]pyrrolidin-2-one
CID 139010401
N-[3-(difluoromethoxy)-4-methylphenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119786762
4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509745
4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid
CID 112753567
4-[3-(1-methoxyethyl)anilino]cyclohexane-1-carboxylic acid
CID 122029796
4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509911
4-[5-(2,2-dimethylpropanoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid
CID 122029833
4-[5-(dimethylcarbamoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid
CID 122033861
N-[3-(difluoromethoxy)-4-methylphenyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119786758

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethoxy)-4-methylanilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(difluoromethoxy)-4-methylanilino]cyclohexane-1-carboxylic acid (CID 122029563) is 4-[3-(difluoromethoxy)-4-methylanilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(difluoromethoxy)-4-methylanilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(difluoromethoxy)-4-methylanilino]cyclohexane-1-carboxylic acid is Cc1ccc(NC2CCC(C(=O)O)CC2)cc1OC(F)F.
What is the InChIKey of 4-[3-(difluoromethoxy)-4-methylanilino]cyclohexane-1-carboxylic acid?
The InChIKey is ZPDBPIAXQRAIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-9-2-5-12(8-13(9)21-15(16)17)18-11-6-3-10(4-7-11)14(19)20/h2,5,8,10-11,15,18H,3-4,6-7H2,1H3,(H,19,20).
What are the key properties of 4-[3-(difluoromethoxy)-4-methylanilino]cyclohexane-1-carboxylic acid?
4-[3-(difluoromethoxy)-4-methylanilino]cyclohexane-1-carboxylic acid has a molecular weight of 299.32 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethoxy)-4-methylanilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122029563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).