4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid

C16H20F3NO2 — CID 120509707

IUPAC4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
SMILESCc1cc(C(F)(F)F)ccc1CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H20F3NO2/c1-10-8-13(16(17,18)19)5-2-12(10)9-20-14-6-3-11(4-7-14)15(21)22/h2,5,8,11,14,20H,3-4,6-7,9H2,1H3,(H,21,22)
InChIKeyNPFSZHNAMHMBLO-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.75
Rot. Bonds4

About 4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid

4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509707) has the molecular formula C16H20F3NO2 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509707
Molecular FormulaC16H20F3NO2
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Name4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
SMILESCc1cc(C(F)(F)F)ccc1CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H20F3NO2/c1-10-8-13(16(17,18)19)5-2-12(10)9-20-14-6-3-11(4-7-14)15(21)22/h2,5,8,11,14,20H,3-4,6-7,9H2,1H3,(H,21,22)
InChIKeyNPFSZHNAMHMBLO-UHFFFAOYSA-N
XLogP3.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509624
4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509710
4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030929
4-[[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylic acid
CID 120782359
4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509886
4-[2-(dimethylamino)-5-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
CID 122029595
4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 102616799
ethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate
CID 60934439
4-[3-[3-(trifluoromethyl)phenyl]propylamino]cyclohexane-1-carboxylic acid
CID 122030753
N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 134817377
4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810202
4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 122034213

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid (CID 120509707) is 4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid is Cc1cc(C(F)(F)F)ccc1CNC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is NPFSZHNAMHMBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2/c1-10-8-13(16(17,18)19)5-2-12(10)9-20-14-6-3-11(4-7-14)15(21)22/h2,5,8,11,14,20H,3-4,6-7,9H2,1H3,(H,21,22).
What are the key properties of 4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid?
4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).