4-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid

C14H16F3NO3 — CID 82736917

IUPAC4-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid
SMILESCC1OCCC1N(C)c1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3/c1-8-12(5-6-21-8)18(2)9-3-4-10(13(19)20)11(7-9)14(15,16)17/h3-4,7-8,12H,5-6H2,1-2H3,(H,19,20)
InChIKeyPVGKPBBSGZXHSV-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.02
Rot. Bonds3

About 4-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid

4-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid (PubChem CID 82736917) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 4-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid
PubChem CID82736917
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name4-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid
SMILESCC1OCCC1N(C)c1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3/c1-8-12(5-6-21-8)18(2)9-3-4-10(13(19)20)11(7-9)14(15,16)17/h3-4,7-8,12H,5-6H2,1-2H3,(H,19,20)
InChIKeyPVGKPBBSGZXHSV-UHFFFAOYSA-N
XLogP3.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

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Related Compounds

5-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 82737690
4-[(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 82737217
2-amino-5-[methyl-(2-methyloxolan-3-yl)amino]benzamide
CID 82749051
5-amino-2-[methyl-(2-methyloxolan-3-yl)amino]benzoic acid
CID 82749270
2-amino-3-methyl-5-[methyl-(2-methyloxolan-3-yl)amino]benzoic acid
CID 82740828
3-[methyl-(2-methyloxolan-3-yl)amino]pyridine-4-carboxylic acid
CID 82754816
5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
CID 82754922
2-amino-5-[methyl-(2-methyloxolan-3-yl)amino]pyridine-4-carboxylic acid
CID 114195297
3-N-methyl-3-N-(2-methyloxolan-3-yl)benzene-1,3-diamine
CID 82741229
4-[3-(dimethylamino)propyl-methylamino]-2-(trifluoromethyl)benzoic acid
CID 63726558
1-[2-fluoro-6-[methyl-(2-methyloxolan-3-yl)amino]phenyl]ethanone
CID 82739978
4-fluoro-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzamide
CID 113399934

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid (CID 82736917) is 4-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid is CC1OCCC1N(C)c1ccc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid?
The InChIKey is PVGKPBBSGZXHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-8-12(5-6-21-8)18(2)9-3-4-10(13(19)20)11(7-9)14(15,16)17/h3-4,7-8,12H,5-6H2,1-2H3,(H,19,20).
What are the key properties of 4-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid?
4-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid has a molecular weight of 303.28 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 82736917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).