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

C14H16F3NO2 — CID 62856621

IUPAC2-[cyclobutylmethyl(methyl)amino]-5-(trifluoromethyl)benzoic acid
SMILESCN(CC1CCC1)c1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C14H16F3NO2/c1-18(8-9-3-2-4-9)12-6-5-10(14(15,16)17)7-11(12)13(19)20/h5-7,9H,2-4,8H2,1H3,(H,19,20)
InChIKeyICDRZDWVMKFTGN-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.64
Rot. Bonds4

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

2-[cyclobutylmethyl(methyl)amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 62856621) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-[cyclobutylmethyl(methyl)amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[cyclobutylmethyl(methyl)amino]-5-(trifluoromethyl)benzoic acid
PubChem CID62856621
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name2-[cyclobutylmethyl(methyl)amino]-5-(trifluoromethyl)benzoic acid
SMILESCN(CC1CCC1)c1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C14H16F3NO2/c1-18(8-9-3-2-4-9)12-6-5-10(14(15,16)17)7-11(12)13(19)20/h5-7,9H,2-4,8H2,1H3,(H,19,20)
InChIKeyICDRZDWVMKFTGN-UHFFFAOYSA-N
XLogP3.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid
CID 62702531
2-[cyclopropylmethyl(ethyl)amino]-5-(trifluoromethyl)benzoic acid
CID 63940124
2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)benzoic acid
CID 63514861
2-[cyclohexylmethyl(methyl)amino]-5-methylbenzoic acid
CID 63537836
2-[cyclopentylmethyl(methyl)amino]benzoic acid
CID 63632821
2-[cyclohexylmethyl(methyl)amino]benzoic acid
CID 61446190
5-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
CID 55227035
2-[cyclopentylmethyl(methyl)amino]-4-methoxybenzoic acid
CID 81309673
2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
CID 63514147
2-amino-5-[cyclopentylmethyl(methyl)amino]-4-fluorobenzoic acid
CID 55250037
2-(cyclopropylmethoxy)-5-(trifluoromethyl)benzoic acid
CID 55107907
N-[(3-chlorocyclobutyl)methyl]-2-fluoro-N-methyl-4-(trifluoromethyl)aniline
CID 107304112

Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutylmethyl(methyl)amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[cyclobutylmethyl(methyl)amino]-5-(trifluoromethyl)benzoic acid (CID 62856621) is 2-[cyclobutylmethyl(methyl)amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[cyclobutylmethyl(methyl)amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[cyclobutylmethyl(methyl)amino]-5-(trifluoromethyl)benzoic acid is CN(CC1CCC1)c1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[cyclobutylmethyl(methyl)amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is ICDRZDWVMKFTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-18(8-9-3-2-4-9)12-6-5-10(14(15,16)17)7-11(12)13(19)20/h5-7,9H,2-4,8H2,1H3,(H,19,20).
What are the key properties of 2-[cyclobutylmethyl(methyl)amino]-5-(trifluoromethyl)benzoic acid?
2-[cyclobutylmethyl(methyl)amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 287.28 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutylmethyl(methyl)amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62856621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).