4-[[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid

C16H20F3NO2 — CID 122034425

IUPAC4-[[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC[C@H]2CCCC[C@H]2C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO2/c17-16(18,19)14-4-2-1-3-13(14)10-20-9-11-5-7-12(8-6-11)15(21)22/h5-8,13-14,20H,1-4,9-10H2,(H,21,22)/t13-,14-/m1/s1
InChIKeyPYCRDKKMNAAZMF-ZIAGYGMSSA-N
MW315.33 g/mol
LogP3.84
Rot. Bonds5

About 4-[[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid

4-[[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid (PubChem CID 122034425) has the molecular formula C16H20F3NO2 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-[[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid
PubChem CID122034425
Molecular FormulaC16H20F3NO2
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Name4-[[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC[C@H]2CCCC[C@H]2C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO2/c17-16(18,19)14-4-2-1-3-13(14)10-20-9-11-5-7-12(8-6-11)15(21)22/h5-8,13-14,20H,1-4,9-10H2,(H,21,22)/t13-,14-/m1/s1
InChIKeyPYCRDKKMNAAZMF-ZIAGYGMSSA-N
XLogP3.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
CID 64912854
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
4-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid
CID 122031828
4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid
CID 122019975
4-[(4-cyclopentylbutylamino)methyl]benzoic acid
CID 122031644
4-[(2-cyclopentyloxyethylamino)methyl]benzoic acid
CID 63826606
2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
CID 106700137
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
trans-(1S,2S)-2-[(benzylamino)methyl]cyclohexan-1-ol
CID 2733721
4-[[(1-butylpiperidin-2-yl)methylamino]methyl]benzoic acid
CID 122031194
methyl 4-[[(2-methylcyclopentyl)methylamino]methyl]benzoate
CID 107416889
4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458865

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid (CID 122034425) is 4-[[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNC[C@H]2CCCC[C@H]2C(F)(F)F)cc1.
What is the InChIKey of 4-[[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid?
The InChIKey is PYCRDKKMNAAZMF-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H20F3NO2/c17-16(18,19)14-4-2-1-3-13(14)10-20-9-11-5-7-12(8-6-11)15(21)22/h5-8,13-14,20H,1-4,9-10H2,(H,21,22)/t13-,14-/m1/s1.
What are the key properties of 4-[[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid?
4-[[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid has a molecular weight of 315.33 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122034425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).