4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid

C15H17F4NO2 — CID 120509624

IUPAC4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cc(C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C15H17F4NO2/c16-13-6-3-11(15(17,18)19)7-10(13)8-20-12-4-1-9(2-5-12)14(21)22/h3,6-7,9,12,20H,1-2,4-5,8H2,(H,21,22)
InChIKeyPMZLKJXYQLIHEM-UHFFFAOYSA-N
MW319.30 g/mol
LogP3.58
Rot. Bonds4

About 4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid

4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509624) has the molecular formula C15H17F4NO2 and a molecular weight of 319.30 g/mol. Its IUPAC name is 4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509624
Molecular FormulaC15H17F4NO2
Molecular Weight319.30 g/mol
Exact Mass319.12
IUPAC Name4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cc(C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C15H17F4NO2/c16-13-6-3-11(15(17,18)19)7-10(13)8-20-12-4-1-9(2-5-12)14(21)22/h3,6-7,9,12,20H,1-2,4-5,8H2,(H,21,22)
InChIKeyPMZLKJXYQLIHEM-UHFFFAOYSA-N
XLogP3.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509707
tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate
CID 162746154
4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81155541
4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 122034213
3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid
CID 107452622
4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 102616799
4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509886
4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810202
4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 114489051
1-cyclobutyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 119070514
4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030929
4-[3-[3-(trifluoromethyl)phenyl]propylamino]cyclohexane-1-carboxylic acid
CID 122030753

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid (CID 120509624) is 4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCc2cc(C(F)(F)F)ccc2F)CC1.
What is the InChIKey of 4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is PMZLKJXYQLIHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4NO2/c16-13-6-3-11(15(17,18)19)7-10(13)8-20-12-4-1-9(2-5-12)14(21)22/h3,6-7,9,12,20H,1-2,4-5,8H2,(H,21,22).
What are the key properties of 4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid?
4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 319.30 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).