4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid

C16H21F2NO2 — CID 104964098

IUPAC4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2cccc(C(F)F)c2)CC1
InChIInChI=1S/C16H21F2NO2/c17-15(18)14-3-1-2-12(8-14)10-19-9-11-4-6-13(7-5-11)16(20)21/h1-3,8,11,13,15,19H,4-7,9-10H2,(H,20,21)
InChIKeyYMFUIKHJLRIJSH-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.60
Rot. Bonds6

About 4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid

4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 104964098) has the molecular formula C16H21F2NO2 and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID104964098
Molecular FormulaC16H21F2NO2
Molecular Weight297.34 g/mol
Exact Mass297.15
IUPAC Name4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2cccc(C(F)F)c2)CC1
InChIInChI=1S/C16H21F2NO2/c17-15(18)14-3-1-2-12(8-14)10-19-9-11-4-6-13(7-5-11)16(20)21/h1-3,8,11,13,15,19H,4-7,9-10H2,(H,20,21)
InChIKeyYMFUIKHJLRIJSH-UHFFFAOYSA-N
XLogP3.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-cyclohexyl-N-[[3-(difluoromethyl)phenyl]methyl]methanamine
CID 113328694
2-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclopentane-1-carboxylic acid
CID 115529683
4-[[(3-cyclopropylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79971547
2-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclopentan-1-ol
CID 115526586
4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5005578
4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532727
4-[[[4-(difluoromethyl)phenyl]methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 146143091
4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid;phenylmethanethiol
CID 143767157
2-cyclopentyl-N-[[3-(difluoromethyl)phenyl]methyl]ethanamine
CID 113328709
4-[[(5-bromothiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79531721
1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 115529626
4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79529930

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid (CID 104964098) is 4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNCc2cccc(C(F)F)c2)CC1.
What is the InChIKey of 4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YMFUIKHJLRIJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c17-15(18)14-3-1-2-12(8-14)10-19-9-11-4-6-13(7-5-11)16(20)21/h1-3,8,11,13,15,19H,4-7,9-10H2,(H,20,21).
What are the key properties of 4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104964098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).