4-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid

C16H20F3NO2 — CID 122031828

IUPAC4-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC2CCCC(C(F)(F)F)C2)cc1
InChIInChI=1S/C16H20F3NO2/c17-16(18,19)14-3-1-2-12(8-14)10-20-9-11-4-6-13(7-5-11)15(21)22/h4-7,12,14,20H,1-3,8-10H2,(H,21,22)
InChIKeyDAYZPXFWIZIUGN-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.84
Rot. Bonds5

About 4-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid

4-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid (PubChem CID 122031828) has the molecular formula C16H20F3NO2 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid
PubChem CID122031828
Molecular FormulaC16H20F3NO2
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Name4-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC2CCCC(C(F)(F)F)C2)cc1
InChIInChI=1S/C16H20F3NO2/c17-16(18,19)14-3-1-2-12(8-14)10-20-9-11-4-6-13(7-5-11)15(21)22/h4-7,12,14,20H,1-3,8-10H2,(H,21,22)
InChIKeyDAYZPXFWIZIUGN-UHFFFAOYSA-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-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
4-[[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid
CID 122034425
4-[(4-cyclopentylbutylamino)methyl]benzoic acid
CID 122031644
4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid
CID 113265035
4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
CID 64912854
4-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid
CID 124702556
4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid
CID 124702550
4-[[[(2S,4R)-2-propan-2-yloxan-4-yl]methylamino]methyl]benzoic acid
CID 99779410
4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 122020545
[3-[[[4-[[[3-(aminomethyl)cyclohexyl]methylamino]methyl]phenyl]methylamino]methyl]cyclohexyl]methanamine
CID 145151914
4-[(cyclobutylmethylamino)methyl]-N-methylaniline
CID 115212787
1-cyclobutyl-N-[[4-(trifluoromethoxy)phenyl]methyl]methanamine
CID 43298477

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid (CID 122031828) is 4-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCC2CCCC(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid?
The InChIKey is DAYZPXFWIZIUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2/c17-16(18,19)14-3-1-2-12(8-14)10-20-9-11-4-6-13(7-5-11)15(21)22/h4-7,12,14,20H,1-3,8-10H2,(H,21,22).
What are the key properties of 4-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid?
4-[[[3-(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-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122031828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).