2-(bromomethyl)-4-methyl-6-(trifluoromethyl)benzonitrile

C10H7BrF3N — CID 171024870

IUPAC2-(bromomethyl)-4-methyl-6-(trifluoromethyl)benzonitrile
SMILESCc1cc(CBr)c(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C10H7BrF3N/c1-6-2-7(4-11)8(5-15)9(3-6)10(12,13)14/h2-3H,4H2,1H3
InChIKeyMFCYKKFIOLWSIZ-UHFFFAOYSA-N
MW278.07 g/mol
LogP3.78
Rot. Bonds1

About 2-(bromomethyl)-4-methyl-6-(trifluoromethyl)benzonitrile

2-(bromomethyl)-4-methyl-6-(trifluoromethyl)benzonitrile (PubChem CID 171024870) has the molecular formula C10H7BrF3N and a molecular weight of 278.07 g/mol. Its IUPAC name is 2-(bromomethyl)-4-methyl-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(bromomethyl)-4-methyl-6-(trifluoromethyl)benzonitrile
PubChem CID171024870
Molecular FormulaC10H7BrF3N
Molecular Weight278.07 g/mol
Exact Mass276.97
IUPAC Name2-(bromomethyl)-4-methyl-6-(trifluoromethyl)benzonitrile
SMILESCc1cc(CBr)c(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C10H7BrF3N/c1-6-2-7(4-11)8(5-15)9(3-6)10(12,13)14/h2-3H,4H2,1H3
InChIKeyMFCYKKFIOLWSIZ-UHFFFAOYSA-N
XLogP3.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.07
LogP ≤ 53.78
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

2-(bromomethyl)-4-(1,3-dioxoisoindol-2-yl)-6-(trifluoromethyl)benzonitrile
CID 67032978
2-cyano-5-methyl-3-(trifluoromethyl)benzamide
CID 171031445
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 134618135
4-(bromomethyl)-3-(trifluoromethyl)benzonitrile
CID 58827160
4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile
CID 171028239
1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene
CID 135743210
3-(bromomethyl)-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carbonitrile
CID 133106766
2-(bromomethyl)-3,6-bis(trifluoromethyl)benzonitrile
CID 134623919
2-bromo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 170598975
2-(cyanomethyl)-4,6-bis(trifluoromethyl)benzonitrile
CID 166917913
5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
CID 171023334
4-(aminomethyl)-2,6-bis(trifluoromethyl)benzonitrile
CID 134623563

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-methyl-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(bromomethyl)-4-methyl-6-(trifluoromethyl)benzonitrile (CID 171024870) is 2-(bromomethyl)-4-methyl-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(bromomethyl)-4-methyl-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(bromomethyl)-4-methyl-6-(trifluoromethyl)benzonitrile is Cc1cc(CBr)c(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 2-(bromomethyl)-4-methyl-6-(trifluoromethyl)benzonitrile?
The InChIKey is MFCYKKFIOLWSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3N/c1-6-2-7(4-11)8(5-15)9(3-6)10(12,13)14/h2-3H,4H2,1H3.
What are the key properties of 2-(bromomethyl)-4-methyl-6-(trifluoromethyl)benzonitrile?
2-(bromomethyl)-4-methyl-6-(trifluoromethyl)benzonitrile has a molecular weight of 278.07 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-methyl-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171024870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).