4-[[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]benzoic acid

C19H20F3NO2 — CID 122033290

IUPAC4-[[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]benzoic acid
SMILESCC(C)(Cc1ccc(C(F)(F)F)cc1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H20F3NO2/c1-18(2,11-13-5-9-16(10-6-13)19(20,21)22)23-12-14-3-7-15(8-4-14)17(24)25/h3-10,23H,11-12H2,1-2H3,(H,24,25)
InChIKeyDCBBSKLAAIEXFO-UHFFFAOYSA-N
MW351.37 g/mol
LogP4.51
Rot. Bonds6

About 4-[[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]benzoic acid

4-[[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]benzoic acid (PubChem CID 122033290) has the molecular formula C19H20F3NO2 and a molecular weight of 351.37 g/mol. Its IUPAC name is 4-[[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]benzoic acid
PubChem CID122033290
Molecular FormulaC19H20F3NO2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC Name4-[[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]benzoic acid
SMILESCC(C)(Cc1ccc(C(F)(F)F)cc1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H20F3NO2/c1-18(2,11-13-5-9-16(10-6-13)19(20,21)22)23-12-14-3-7-15(8-4-14)17(24)25/h3-10,23H,11-12H2,1-2H3,(H,24,25)
InChIKeyDCBBSKLAAIEXFO-UHFFFAOYSA-N
XLogP4.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzoic acid;hydrochloride
CID 17157155
4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
2,4,4-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentan-2-amine
CID 43434184
N-(methylcarbamoyl)-2-[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]acetamide
CID 122150598
2-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol
CID 79810535
4-[2-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]benzoic acid
CID 66627623
4-[[[4-(azepan-1-yl)-2-methylbutan-2-yl]amino]methyl]benzoic acid
CID 122033069
2,2-dimethyl-3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 82821771
2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid
CID 55106534
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 93056728
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]benzoic acid (CID 122033290) is 4-[[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]benzoic acid is CC(C)(Cc1ccc(C(F)(F)F)cc1)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]benzoic acid?
The InChIKey is DCBBSKLAAIEXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO2/c1-18(2,11-13-5-9-16(10-6-13)19(20,21)22)23-12-14-3-7-15(8-4-14)17(24)25/h3-10,23H,11-12H2,1-2H3,(H,24,25).
What are the key properties of 4-[[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]benzoic acid?
4-[[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]benzoic acid has a molecular weight of 351.37 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122033290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).