N-(3-aminopropyl)-3-fluoro-4-(trifluoromethyl)benzamide

C11H12F4N2O — CID 118973559

IUPACN-(3-aminopropyl)-3-fluoro-4-(trifluoromethyl)benzamide
SMILESNCCCNC(=O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C11H12F4N2O/c12-9-6-7(10(18)17-5-1-4-16)2-3-8(9)11(13,14)15/h2-3,6H,1,4-5,16H2,(H,17,18)
InChIKeyJJVWJMZEPXMZRM-UHFFFAOYSA-N
MW264.22 g/mol
LogP1.92
Rot. Bonds4

About N-(3-aminopropyl)-3-fluoro-4-(trifluoromethyl)benzamide

N-(3-aminopropyl)-3-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 118973559) has the molecular formula C11H12F4N2O and a molecular weight of 264.22 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-fluoro-4-(trifluoromethyl)benzamide
PubChem CID118973559
Molecular FormulaC11H12F4N2O
Molecular Weight264.22 g/mol
Exact Mass264.09
IUPAC NameN-(3-aminopropyl)-3-fluoro-4-(trifluoromethyl)benzamide
SMILESNCCCNC(=O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C11H12F4N2O/c12-9-6-7(10(18)17-5-1-4-16)2-3-8(9)11(13,14)15/h2-3,6H,1,4-5,16H2,(H,17,18)
InChIKeyJJVWJMZEPXMZRM-UHFFFAOYSA-N
XLogP1.92
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 51.92
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

3-fluoro-N-(iodomethyl)-4-(trifluoromethyl)benzamide
CID 162579994
N-(3-aminopropyl)-4-fluoro-3-methylbenzamide
CID 63208781
N-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 78993906
3-acetamido-N-(3-aminopropyl)-4-fluorobenzamide
CID 119406204
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide
CID 57436450
bis[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 140930579
N-(4-amino-4-oxobutyl)-4-bromo-3-(trifluoromethyl)benzamide
CID 81449301
4-fluoro-N-(4-hydroxypentyl)-3-(trifluoromethyl)benzamide
CID 107300108
N-(3-aminopropyl)naphthalene-2-carboxamide
CID 24691516
4-N-(3-aminopropyl)benzene-1,4-dicarboxamide
CID 11053215
4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide
CID 106845802
N-(3-aminopropyl)-5-(trifluoromethyl)thiophene-3-carboxamide
CID 110834051

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-fluoro-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-aminopropyl)-3-fluoro-4-(trifluoromethyl)benzamide (CID 118973559) is N-(3-aminopropyl)-3-fluoro-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-aminopropyl)-3-fluoro-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-aminopropyl)-3-fluoro-4-(trifluoromethyl)benzamide is NCCCNC(=O)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of N-(3-aminopropyl)-3-fluoro-4-(trifluoromethyl)benzamide?
The InChIKey is JJVWJMZEPXMZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2O/c12-9-6-7(10(18)17-5-1-4-16)2-3-8(9)11(13,14)15/h2-3,6H,1,4-5,16H2,(H,17,18).
What are the key properties of N-(3-aminopropyl)-3-fluoro-4-(trifluoromethyl)benzamide?
N-(3-aminopropyl)-3-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 264.22 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118973559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).