2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid

C13H13F3N2O2 — CID 61007398

IUPAC2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid
SMILESCCCN(CC(=O)O)c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H13F3N2O2/c1-2-5-18(8-12(19)20)11-4-3-10(13(14,15)16)6-9(11)7-17/h3-4,6H,2,5,8H2,1H3,(H,19,20)
InChIKeyQFHPANSCHMOORS-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.88
Rot. Bonds5

About 2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid

2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid (PubChem CID 61007398) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid
PubChem CID61007398
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid
SMILESCCCN(CC(=O)O)c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H13F3N2O2/c1-2-5-18(8-12(19)20)11-4-3-10(13(14,15)16)6-9(11)7-17/h3-4,6H,2,5,8H2,1H3,(H,19,20)
InChIKeyQFHPANSCHMOORS-UHFFFAOYSA-N
XLogP2.88
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid
CID 79265026
2-[4-cyano-N-propyl-2-(trifluoromethyl)anilino]acetic acid
CID 122051561
2-(2-cyano-N-propylanilino)acetic acid
CID 61009108
2-[N-propyl-4-(trifluoromethyl)anilino]acetic acid
CID 55136889
2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid
CID 107532805
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzonitrile
CID 79379079
2-(5-acetyl-2-cyano-N-propylanilino)acetic acid
CID 122051377
2-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]acetamide
CID 43374255
2-(2,6-dicyano-N-propylanilino)acetic acid
CID 122051367
2-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid
CID 79258655
2-[bis(prop-2-enyl)amino]-5-(trifluoromethyl)benzonitrile
CID 43331101
2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-propylamino]acetic acid
CID 122039932

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid?
The IUPAC name of 2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid (CID 61007398) is 2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid.
What is the SMILES notation for 2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid?
The canonical SMILES for 2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid is CCCN(CC(=O)O)c1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid?
The InChIKey is QFHPANSCHMOORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-2-5-18(8-12(19)20)11-4-3-10(13(14,15)16)6-9(11)7-17/h3-4,6H,2,5,8H2,1H3,(H,19,20).
What are the key properties of 2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid?
2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid has a molecular weight of 286.25 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid is sourced from PubChem (CID 61007398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).