4-(2-bromoethyl)-2-(trifluoromethyl)benzonitrile

C10H7BrF3N — CID 174547380

IUPAC4-(2-bromoethyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(CCBr)cc1C(F)(F)F
InChIInChI=1S/C10H7BrF3N/c11-4-3-7-1-2-8(6-15)9(5-7)10(12,13)14/h1-2,5H,3-4H2
InChIKeyOWCCSBUUHUDGHP-UHFFFAOYSA-N
MW278.07 g/mol
LogP3.51
Rot. Bonds2

About 4-(2-bromoethyl)-2-(trifluoromethyl)benzonitrile

4-(2-bromoethyl)-2-(trifluoromethyl)benzonitrile (PubChem CID 174547380) has the molecular formula C10H7BrF3N and a molecular weight of 278.07 g/mol. Its IUPAC name is 4-(2-bromoethyl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-bromoethyl)-2-(trifluoromethyl)benzonitrile
PubChem CID174547380
Molecular FormulaC10H7BrF3N
Molecular Weight278.07 g/mol
Exact Mass276.97
IUPAC Name4-(2-bromoethyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(CCBr)cc1C(F)(F)F
InChIInChI=1S/C10H7BrF3N/c11-4-3-7-1-2-8(6-15)9(5-7)10(12,13)14/h1-2,5H,3-4H2
InChIKeyOWCCSBUUHUDGHP-UHFFFAOYSA-N
XLogP3.51
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.07
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-2-(trifluoromethyl)benzonitrile
CID 142021145
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide
CID 107910213
4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 91878548
4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile
CID 162523472
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 134618135
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)benzonitrile
CID 60764390
ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 156868093
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-bromoethyl)-2-(trifluoromethyl)benzonitrile (CID 174547380) is 4-(2-bromoethyl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-bromoethyl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-bromoethyl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(CCBr)cc1C(F)(F)F.
What is the InChIKey of 4-(2-bromoethyl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is OWCCSBUUHUDGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3N/c11-4-3-7-1-2-8(6-15)9(5-7)10(12,13)14/h1-2,5H,3-4H2.
What are the key properties of 4-(2-bromoethyl)-2-(trifluoromethyl)benzonitrile?
4-(2-bromoethyl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 278.07 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 174547380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).