3-(1-bromoethyl)-5-(trifluoromethyl)benzonitrile

C10H7BrF3N — CID 67391559

IUPAC3-(1-bromoethyl)-5-(trifluoromethyl)benzonitrile
SMILESCC(Br)c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7BrF3N/c1-6(11)8-2-7(5-15)3-9(4-8)10(12,13)14/h2-4,6H,1H3
InChIKeyIDNAPNMNSKNPLP-UHFFFAOYSA-N
MW278.07 g/mol
LogP4.03
Rot. Bonds1

About 3-(1-bromoethyl)-5-(trifluoromethyl)benzonitrile

3-(1-bromoethyl)-5-(trifluoromethyl)benzonitrile (PubChem CID 67391559) has the molecular formula C10H7BrF3N and a molecular weight of 278.07 g/mol. Its IUPAC name is 3-(1-bromoethyl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(1-bromoethyl)-5-(trifluoromethyl)benzonitrile
PubChem CID67391559
Molecular FormulaC10H7BrF3N
Molecular Weight278.07 g/mol
Exact Mass276.97
IUPAC Name3-(1-bromoethyl)-5-(trifluoromethyl)benzonitrile
SMILESCC(Br)c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7BrF3N/c1-6(11)8-2-7(5-15)3-9(4-8)10(12,13)14/h2-4,6H,1H3
InChIKeyIDNAPNMNSKNPLP-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
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-(1-aminoethyl)-5-(trifluoromethyl)benzonitrile
CID 130021981
3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)benzonitrile
CID 131479174
tert-butyl-[1-[3-cyano-5-(trifluoromethyl)phenyl]ethylamino]-oxidosulfanium
CID 175376180
(2S)-2-amino-2-[3-cyano-5-(trifluoromethyl)phenyl]acetic acid
CID 66512781
3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile
CID 177130256
3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
CID 171901873
methyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171864961
3-(propan-2-yloxymethyl)-5-(trifluoromethyl)benzonitrile
CID 138616791
3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
CID 170826929
3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 165437699
tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170833023
3,5-ditert-butylbenzonitrile
CID 3682565

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromoethyl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(1-bromoethyl)-5-(trifluoromethyl)benzonitrile (CID 67391559) is 3-(1-bromoethyl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(1-bromoethyl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(1-bromoethyl)-5-(trifluoromethyl)benzonitrile is CC(Br)c1cc(C#N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(1-bromoethyl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is IDNAPNMNSKNPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3N/c1-6(11)8-2-7(5-15)3-9(4-8)10(12,13)14/h2-4,6H,1H3.
What are the key properties of 3-(1-bromoethyl)-5-(trifluoromethyl)benzonitrile?
3-(1-bromoethyl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 278.07 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromoethyl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 67391559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).