N-(1-bromobutan-2-yl)-3,4,5-trifluorobenzamide

C11H11BrF3NO — CID 114307677

IUPACN-(1-bromobutan-2-yl)-3,4,5-trifluorobenzamide
SMILESCCC(CBr)NC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H11BrF3NO/c1-2-7(5-12)16-11(17)6-3-8(13)10(15)9(14)4-6/h3-4,7H,2,5H2,1H3,(H,16,17)
InChIKeyZGMLNWBCULILMO-UHFFFAOYSA-N
MW310.11 g/mol
LogP3.01
Rot. Bonds4

About N-(1-bromobutan-2-yl)-3,4,5-trifluorobenzamide

N-(1-bromobutan-2-yl)-3,4,5-trifluorobenzamide (PubChem CID 114307677) has the molecular formula C11H11BrF3NO and a molecular weight of 310.11 g/mol. Its IUPAC name is N-(1-bromobutan-2-yl)-3,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-(1-bromobutan-2-yl)-3,4,5-trifluorobenzamide
PubChem CID114307677
Molecular FormulaC11H11BrF3NO
Molecular Weight310.11 g/mol
Exact Mass309.00
IUPAC NameN-(1-bromobutan-2-yl)-3,4,5-trifluorobenzamide
SMILESCCC(CBr)NC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H11BrF3NO/c1-2-7(5-12)16-11(17)6-3-8(13)10(15)9(14)4-6/h3-4,7H,2,5H2,1H3,(H,16,17)
InChIKeyZGMLNWBCULILMO-UHFFFAOYSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 53.01
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

3,5-difluoro-4-(methylamino)-N-pentan-3-ylbenzamide
CID 55157890
N-(1-cyanobutan-2-yl)-3,4,5-trifluorobenzamide
CID 63185622
N-(1-bromobutan-2-yl)-3,5-dichlorobenzamide
CID 114307803
4-amino-3,5-difluoro-N-pentan-3-ylbenzamide
CID 63187133
N-(1-bromobutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 114307617
N-(4-bromo-1-methoxybutan-2-yl)-3,4,5-trifluorobenzamide
CID 106156143
N-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 114307815
N-(4-bromopentan-2-yl)-3,4,5-trifluorobenzamide
CID 113376787
3,4,5-trifluoro-N-propan-2-ylbenzamide
CID 63187718
N-(1-bromobutan-2-yl)-4-hydroxybenzamide
CID 114307598
3,4,5-trifluoro-N-(1-phenylpropyl)benzamide
CID 63189526
3-amino-5-fluoro-N-hexan-3-yl-4-methylbenzamide
CID 62092742

Frequently Asked Questions

What is the IUPAC name of N-(1-bromobutan-2-yl)-3,4,5-trifluorobenzamide?
The IUPAC name of N-(1-bromobutan-2-yl)-3,4,5-trifluorobenzamide (CID 114307677) is N-(1-bromobutan-2-yl)-3,4,5-trifluorobenzamide.
What is the SMILES notation for N-(1-bromobutan-2-yl)-3,4,5-trifluorobenzamide?
The canonical SMILES for N-(1-bromobutan-2-yl)-3,4,5-trifluorobenzamide is CCC(CBr)NC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-(1-bromobutan-2-yl)-3,4,5-trifluorobenzamide?
The InChIKey is ZGMLNWBCULILMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO/c1-2-7(5-12)16-11(17)6-3-8(13)10(15)9(14)4-6/h3-4,7H,2,5H2,1H3,(H,16,17).
What are the key properties of N-(1-bromobutan-2-yl)-3,4,5-trifluorobenzamide?
N-(1-bromobutan-2-yl)-3,4,5-trifluorobenzamide has a molecular weight of 310.11 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromobutan-2-yl)-3,4,5-trifluorobenzamide is sourced from PubChem (CID 114307677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).