4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid

C15H17BrF3NO2 — CID 120509886

IUPAC4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cc(Br)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17BrF3NO2/c16-12-6-9(5-11(7-12)15(17,18)19)8-20-13-3-1-10(2-4-13)14(21)22/h5-7,10,13,20H,1-4,8H2,(H,21,22)
InChIKeyNVYCXEAJEOQKIK-UHFFFAOYSA-N
MW380.20 g/mol
LogP4.20
Rot. Bonds4

About 4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid

4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509886) has the molecular formula C15H17BrF3NO2 and a molecular weight of 380.20 g/mol. Its IUPAC name is 4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509886
Molecular FormulaC15H17BrF3NO2
Molecular Weight380.20 g/mol
Exact Mass379.04
IUPAC Name4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cc(Br)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17BrF3NO2/c16-12-6-9(5-11(7-12)15(17,18)19)8-20-13-3-1-10(2-4-13)14(21)22/h5-7,10,13,20H,1-4,8H2,(H,21,22)
InChIKeyNVYCXEAJEOQKIK-UHFFFAOYSA-N
XLogP4.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 54.20
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-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509707
4-[3-[3-(trifluoromethyl)phenyl]propylamino]cyclohexane-1-carboxylic acid
CID 122030753
4-[(4-cyclopropylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 79977776
4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexan-1-ol
CID 103845476
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509812
N-[(3-bromo-5-fluorophenyl)methyl]-4-chlorocyclohexan-1-amine
CID 79708463
4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 122034213
4-[(4-cyclopentylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 122039059
4-[(4-iodophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 65478258
1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125314
4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509710

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid (CID 120509886) is 4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCc2cc(Br)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is NVYCXEAJEOQKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3NO2/c16-12-6-9(5-11(7-12)15(17,18)19)8-20-13-3-1-10(2-4-13)14(21)22/h5-7,10,13,20H,1-4,8H2,(H,21,22).
What are the key properties of 4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid?
4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 380.20 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).