N-(4-bromopentan-2-yl)-3,4,5-trifluorobenzamide

C12H13BrF3NO — CID 113376787

IUPACN-(4-bromopentan-2-yl)-3,4,5-trifluorobenzamide
SMILESCC(Br)CC(C)NC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H13BrF3NO/c1-6(13)3-7(2)17-12(18)8-4-9(14)11(16)10(15)5-8/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyBMQVIGJOVLWJCU-UHFFFAOYSA-N
MW324.14 g/mol
LogP3.40
Rot. Bonds4

About N-(4-bromopentan-2-yl)-3,4,5-trifluorobenzamide

N-(4-bromopentan-2-yl)-3,4,5-trifluorobenzamide (PubChem CID 113376787) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is N-(4-bromopentan-2-yl)-3,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-(4-bromopentan-2-yl)-3,4,5-trifluorobenzamide
PubChem CID113376787
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC NameN-(4-bromopentan-2-yl)-3,4,5-trifluorobenzamide
SMILESCC(Br)CC(C)NC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H13BrF3NO/c1-6(13)3-7(2)17-12(18)8-4-9(14)11(16)10(15)5-8/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyBMQVIGJOVLWJCU-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trifluoro-N-propan-2-ylbenzamide
CID 63187718
3,4,5-trifluoro-N-pent-4-en-2-ylbenzamide
CID 115631311
N-(1-bromobutan-2-yl)-3,4,5-trifluorobenzamide
CID 114307677
N-(4-ethylsulfanylbutan-2-yl)-3,4,5-trifluorobenzamide
CID 113245328
N-(1-chloro-3-methylbutan-2-yl)-3,4,5-trifluorobenzamide
CID 113273517
3,5-difluoro-N-[(2R,4R)-4-hydroxypentan-2-yl]benzamide
CID 97350116
ethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate
CID 63186715
3,5-difluoro-N-(4-methylpentan-2-yl)-4-(propylamino)benzamide
CID 63185041
N-(4-bromo-1-methoxybutan-2-yl)-3,4,5-trifluorobenzamide
CID 106156143
N-(4-bromo-2-methylbutyl)-3,4,5-trifluorobenzamide
CID 113276142
3,4,5-trifluoro-N-(1-phenylethyl)benzamide
CID 63188112
methane;3,4,5-trifluoro-N-methylbenzamide
CID 162072247

Frequently Asked Questions

What is the IUPAC name of N-(4-bromopentan-2-yl)-3,4,5-trifluorobenzamide?
The IUPAC name of N-(4-bromopentan-2-yl)-3,4,5-trifluorobenzamide (CID 113376787) is N-(4-bromopentan-2-yl)-3,4,5-trifluorobenzamide.
What is the SMILES notation for N-(4-bromopentan-2-yl)-3,4,5-trifluorobenzamide?
The canonical SMILES for N-(4-bromopentan-2-yl)-3,4,5-trifluorobenzamide is CC(Br)CC(C)NC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-(4-bromopentan-2-yl)-3,4,5-trifluorobenzamide?
The InChIKey is BMQVIGJOVLWJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c1-6(13)3-7(2)17-12(18)8-4-9(14)11(16)10(15)5-8/h4-7H,3H2,1-2H3,(H,17,18).
What are the key properties of N-(4-bromopentan-2-yl)-3,4,5-trifluorobenzamide?
N-(4-bromopentan-2-yl)-3,4,5-trifluorobenzamide has a molecular weight of 324.14 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromopentan-2-yl)-3,4,5-trifluorobenzamide is sourced from PubChem (CID 113376787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).