2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid

C14H16F3NO3 — CID 62702531

IUPAC2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid
SMILESCN(CC1CCCO1)c1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C14H16F3NO3/c1-18(8-10-3-2-6-21-10)12-5-4-9(14(15,16)17)7-11(12)13(19)20/h4-5,7,10H,2-3,6,8H2,1H3,(H,19,20)
InChIKeyDADFRWNHRVJAJY-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.02
Rot. Bonds4

About 2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid

2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 62702531) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid
PubChem CID62702531
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid
SMILESCN(CC1CCCO1)c1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C14H16F3NO3/c1-18(8-10-3-2-6-21-10)12-5-4-9(14(15,16)17)7-11(12)13(19)20/h4-5,7,10H,2-3,6,8H2,1H3,(H,19,20)
InChIKeyDADFRWNHRVJAJY-UHFFFAOYSA-N
XLogP3.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[cyclobutylmethyl(methyl)amino]-5-(trifluoromethyl)benzoic acid
CID 62856621
N-methyl-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)quinolin-4-amine
CID 133401090
1-[3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]phenyl]ethanone
CID 61432381
4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 107081236
2-methyl-6-[methyl(oxolan-2-ylmethyl)amino]pyridine-3-carboxylic acid
CID 67287490
2-[cyclopropylmethyl(ethyl)amino]-5-(trifluoromethyl)benzoic acid
CID 63940124
1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 61431772
6-methyl-4-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxylic acid
CID 81233414
N-methyl-2,6-dinitro-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 154139960
3-methyl-4-[methyl(oxolan-2-ylmethyl)amino]benzenecarboximidamide
CID 61432084
3-fluoro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid
CID 62648696
2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)benzoic acid
CID 63514861

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid (CID 62702531) is 2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid is CN(CC1CCCO1)c1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is DADFRWNHRVJAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-18(8-10-3-2-6-21-10)12-5-4-9(14(15,16)17)7-11(12)13(19)20/h4-5,7,10H,2-3,6,8H2,1H3,(H,19,20).
What are the key properties of 2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid?
2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 303.28 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62702531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).