2-(butylamino)-5-(trifluoromethyl)benzoic acid

C12H14F3NO2 — CID 22143324

IUPAC2-(butylamino)-5-(trifluoromethyl)benzoic acid
SMILESCCCCNc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C12H14F3NO2/c1-2-3-6-16-10-5-4-8(12(13,14)15)7-9(10)11(17)18/h4-5,7,16H,2-3,6H2,1H3,(H,17,18)
InChIKeyDDIQERGFQYIUFQ-UHFFFAOYSA-N
MW261.24 g/mol
LogP3.62
Rot. Bonds5

About 2-(butylamino)-5-(trifluoromethyl)benzoic acid

2-(butylamino)-5-(trifluoromethyl)benzoic acid (PubChem CID 22143324) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-(butylamino)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(butylamino)-5-(trifluoromethyl)benzoic acid
PubChem CID22143324
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name2-(butylamino)-5-(trifluoromethyl)benzoic acid
SMILESCCCCNc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C12H14F3NO2/c1-2-3-6-16-10-5-4-8(12(13,14)15)7-9(10)11(17)18/h4-5,7,16H,2-3,6H2,1H3,(H,17,18)
InChIKeyDDIQERGFQYIUFQ-UHFFFAOYSA-N
XLogP3.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid
CID 114093515
2-(butylamino)-5-methylbenzoic acid
CID 18802498
2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 63510340
2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269363
2-amino-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]acetamide
CID 119290968
2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 62711635
2-[2-(propylamino)ethylamino]-5-(trifluoromethyl)benzamide
CID 62664652
3-amino-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]propanamide
CID 119290966
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
4-amino-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]butanamide
CID 119290972
2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid
CID 63510052

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(butylamino)-5-(trifluoromethyl)benzoic acid (CID 22143324) is 2-(butylamino)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(butylamino)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(butylamino)-5-(trifluoromethyl)benzoic acid is CCCCNc1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-(butylamino)-5-(trifluoromethyl)benzoic acid?
The InChIKey is DDIQERGFQYIUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-2-3-6-16-10-5-4-8(12(13,14)15)7-9(10)11(17)18/h4-5,7,16H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 2-(butylamino)-5-(trifluoromethyl)benzoic acid?
2-(butylamino)-5-(trifluoromethyl)benzoic acid has a molecular weight of 261.24 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 22143324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).