4-(bromomethyl)-3-(trifluoromethyl)benzonitrile

C9H5BrF3N — CID 58827160

IUPAC4-(bromomethyl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C9H5BrF3N/c10-4-7-2-1-6(5-14)3-8(7)9(11,12)13/h1-3H,4H2
InChIKeyUTIBFWZBRANTIA-UHFFFAOYSA-N
MW264.04 g/mol
LogP3.47
Rot. Bonds1

About 4-(bromomethyl)-3-(trifluoromethyl)benzonitrile

4-(bromomethyl)-3-(trifluoromethyl)benzonitrile (PubChem CID 58827160) has the molecular formula C9H5BrF3N and a molecular weight of 264.04 g/mol. Its IUPAC name is 4-(bromomethyl)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(bromomethyl)-3-(trifluoromethyl)benzonitrile
PubChem CID58827160
Molecular FormulaC9H5BrF3N
Molecular Weight264.04 g/mol
Exact Mass262.96
IUPAC Name4-(bromomethyl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C9H5BrF3N/c10-4-7-2-1-6(5-14)3-8(7)9(11,12)13/h1-3H,4H2
InChIKeyUTIBFWZBRANTIA-UHFFFAOYSA-N
XLogP3.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.04
LogP ≤ 53.47
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

3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile
CID 162523451
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
CID 171028603
4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467673
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 134618135
N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 154645549
4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467663
4-(3-bromoprop-1-enyl)-3-(trifluoromethyl)benzonitrile
CID 169476302
4-(bromomethyl)-3-hydroxybenzonitrile
CID 91883682
[4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium
CID 145201928
ethane;3-methyl-4-(trifluoromethyl)benzonitrile
CID 143320070
4-(bromomethyl)-3-iodo-5-(trifluoromethyl)benzonitrile
CID 171020014
4-pentan-2-yl-3-(trifluoromethyl)benzonitrile
CID 146382779

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(bromomethyl)-3-(trifluoromethyl)benzonitrile (CID 58827160) is 4-(bromomethyl)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(bromomethyl)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(bromomethyl)-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(CBr)c(C(F)(F)F)c1.
What is the InChIKey of 4-(bromomethyl)-3-(trifluoromethyl)benzonitrile?
The InChIKey is UTIBFWZBRANTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3N/c10-4-7-2-1-6(5-14)3-8(7)9(11,12)13/h1-3H,4H2.
What are the key properties of 4-(bromomethyl)-3-(trifluoromethyl)benzonitrile?
4-(bromomethyl)-3-(trifluoromethyl)benzonitrile has a molecular weight of 264.04 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58827160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).