N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide

C12H13BrF3NO — CID 83180357

IUPACN-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
SMILESCC(CCBr)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13BrF3NO/c1-8(5-6-13)17-11(18)9-3-2-4-10(7-9)12(14,15)16/h2-4,7-8H,5-6H2,1H3,(H,17,18)
InChIKeyJXUBOGFSKRZGMX-UHFFFAOYSA-N
MW324.14 g/mol
LogP3.61
Rot. Bonds4

About N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide

N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide (PubChem CID 83180357) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
PubChem CID83180357
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC NameN-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
SMILESCC(CCBr)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13BrF3NO/c1-8(5-6-13)17-11(18)9-3-2-4-10(7-9)12(14,15)16/h2-4,7-8H,5-6H2,1H3,(H,17,18)
InChIKeyJXUBOGFSKRZGMX-UHFFFAOYSA-N
XLogP3.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide
CID 114316538
N-[(2S)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 70987921
N-[(2S)-4-phenylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 2521792
N-(4-bromobutan-2-yl)-3-chlorobenzamide
CID 83179175
N-(4-bromo-2-ethylbutyl)-3-(trifluoromethyl)benzamide
CID 114317719
4-bromo-N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 83180672
N-(1-amino-3-methylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 65191332
N-(4-chloro-3-methylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 113484980
N-(2-bromoethyl)-3-(trifluoromethyl)benzamide
CID 3500236
N-butan-2-yl-3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzamide
CID 55749265
N-but-3-yn-2-yl-3-(trifluoromethyl)benzamide
CID 114389842
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide (CID 83180357) is N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide is CC(CCBr)NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is JXUBOGFSKRZGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c1-8(5-6-13)17-11(18)9-3-2-4-10(7-9)12(14,15)16/h2-4,7-8H,5-6H2,1H3,(H,17,18).
What are the key properties of N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide?
N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 324.14 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 83180357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).