N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide

C12H14BrF3N2O — CID 107333127

IUPACN-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide
SMILESCC(N)CCNC(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H14BrF3N2O/c1-7(17)4-5-18-11(19)9-3-2-8(13)6-10(9)12(14,15)16/h2-3,6-7H,4-5,17H2,1H3,(H,18,19)
InChIKeyOXHCWOMIMVUXDS-UHFFFAOYSA-N
MW339.16 g/mol
LogP2.93
Rot. Bonds4

About N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide

N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide (PubChem CID 107333127) has the molecular formula C12H14BrF3N2O and a molecular weight of 339.16 g/mol. Its IUPAC name is N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide
PubChem CID107333127
Molecular FormulaC12H14BrF3N2O
Molecular Weight339.16 g/mol
Exact Mass338.02
IUPAC NameN-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide
SMILESCC(N)CCNC(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H14BrF3N2O/c1-7(17)4-5-18-11(19)9-3-2-8(13)6-10(9)12(14,15)16/h2-3,6-7H,4-5,17H2,1H3,(H,18,19)
InChIKeyOXHCWOMIMVUXDS-UHFFFAOYSA-N
XLogP2.93
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)benzamide
CID 103925344
4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide
CID 107333591
4-bromo-N-(2-methylsulfanylethyl)-2-(trifluoromethyl)benzamide
CID 113352612
4-bromo-N-[2-(ethylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 107333120
4-bromo-N-(6-hydroxyhexyl)-2-(trifluoromethyl)benzamide
CID 103925383
4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide
CID 103925349
4-bromo-N-(2-ethylsulfinylethyl)-2-(trifluoromethyl)benzamide
CID 103925011
4-bromo-N-(4-chloro-2-ethylbutyl)-2-(trifluoromethyl)benzamide
CID 107333565
4-bromo-N-methoxy-2-(trifluoromethyl)benzamide
CID 103925205
4-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)benzamide
CID 105343037
4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide
CID 107332844
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-bromo-2-(trifluoromethyl)benzamide
CID 107332820

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide (CID 107333127) is N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide is CC(N)CCNC(=O)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide?
The InChIKey is OXHCWOMIMVUXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O/c1-7(17)4-5-18-11(19)9-3-2-8(13)6-10(9)12(14,15)16/h2-3,6-7H,4-5,17H2,1H3,(H,18,19).
What are the key properties of N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide?
N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide has a molecular weight of 339.16 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 107333127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).