2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)benzoic acid

C15H18F3NO2 — CID 63514861

IUPAC2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)benzoic acid
SMILESCCCN(CC1CC1)c1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C15H18F3NO2/c1-2-7-19(9-10-3-4-10)13-6-5-11(15(16,17)18)8-12(13)14(20)21/h5-6,8,10H,2-4,7,9H2,1H3,(H,20,21)
InChIKeyLSUDVMFRNNVJGW-UHFFFAOYSA-N
MW301.31 g/mol
LogP4.03
Rot. Bonds6

About 2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)benzoic acid

2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 63514861) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)benzoic acid
PubChem CID63514861
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)benzoic acid
SMILESCCCN(CC1CC1)c1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C15H18F3NO2/c1-2-7-19(9-10-3-4-10)13-6-5-11(15(16,17)18)8-12(13)14(20)21/h5-6,8,10H,2-4,7,9H2,1H3,(H,20,21)
InChIKeyLSUDVMFRNNVJGW-UHFFFAOYSA-N
XLogP4.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[cyclopropylmethyl(ethyl)amino]-5-(trifluoromethyl)benzoic acid
CID 63940124
2-[cyclobutylmethyl(methyl)amino]-5-(trifluoromethyl)benzoic acid
CID 62856621
2-bromo-4-[cyclopropylmethyl(propyl)amino]-3-fluorobenzoic acid
CID 107540182
2-[cyclopropylmethyl(propyl)amino]-4-methylbenzoic acid
CID 62701337
2-[cyclopropylmethyl(ethyl)amino]-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide
CID 76996444
4-[cyclopropylmethyl(propyl)amino]-2-methylbenzoic acid
CID 62134263
2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
CID 63514147
2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid
CID 62702531
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
CID 59658007
3-amino-4-[cyclopropylmethyl(propyl)amino]benzamide
CID 43588001
2-(dipropylamino)-5-(trifluoromethyl)benzenecarboximidamide
CID 43153708
2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid
CID 61007398

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)benzoic acid (CID 63514861) is 2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)benzoic acid is CCCN(CC1CC1)c1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is LSUDVMFRNNVJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-2-7-19(9-10-3-4-10)13-6-5-11(15(16,17)18)8-12(13)14(20)21/h5-6,8,10H,2-4,7,9H2,1H3,(H,20,21).
What are the key properties of 2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)benzoic acid?
2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 301.31 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 63514861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).