benzonitrile;1,4-dichloro-2-(trifluoromethyl)benzene

C14H8Cl2F3N — CID 70369657

IUPACbenzonitrile;1,4-dichloro-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Cl)ccc1Cl.N#Cc1ccccc1
InChIInChI=1S/C7H3Cl2F3.C7H5N/c8-4-1-2-6(9)5(3-4)7(10,11)12;8-6-7-4-2-1-3-5-7/h1-3H;1-5H
InChIKeyCGULDKZNASUBFS-UHFFFAOYSA-N
MW318.13 g/mol
LogP5.57
Rot. Bonds

About benzonitrile;1,4-dichloro-2-(trifluoromethyl)benzene

benzonitrile;1,4-dichloro-2-(trifluoromethyl)benzene (PubChem CID 70369657) has the molecular formula C14H8Cl2F3N and a molecular weight of 318.13 g/mol. Its IUPAC name is benzonitrile;1,4-dichloro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Namebenzonitrile;1,4-dichloro-2-(trifluoromethyl)benzene
PubChem CID70369657
Molecular FormulaC14H8Cl2F3N
Molecular Weight318.13 g/mol
Exact Mass317.00
IUPAC Namebenzonitrile;1,4-dichloro-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Cl)ccc1Cl.N#Cc1ccccc1
InChIInChI=1S/C7H3Cl2F3.C7H5N/c8-4-1-2-6(9)5(3-4)7(10,11)12;8-6-7-4-2-1-3-5-7/h1-3H;1-5H
InChIKeyCGULDKZNASUBFS-UHFFFAOYSA-N
XLogP5.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.13
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-2-(trifluoromethyl)benzene thiocyanate
CID 86593094
4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzonitrile
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(14N)benzonitrile
CID 102268532
4-chloro-1-(2-chlorophenyl)-2-(trifluoromethyl)benzene
CID 70978710
3,4-dichloro-5-(trifluoromethyl)benzonitrile
CID 71384965
(2,5-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 43344618
2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile
CID 5004685
benzonitrile;2-chlorobenzonitrile
CID 158701743
1-chloro-2-(trifluoromethyl)benzene
CID 161495124
bis(benzonitrile);dibromonickel
CID 22599309
4-(2-phenylphenyl)-3-(trifluoromethyl)benzonitrile
CID 138675545
1-chloro-2-(trifluoromethyl)benzene
CID 6921

Frequently Asked Questions

What is the IUPAC name of benzonitrile;1,4-dichloro-2-(trifluoromethyl)benzene?
The IUPAC name of benzonitrile;1,4-dichloro-2-(trifluoromethyl)benzene (CID 70369657) is benzonitrile;1,4-dichloro-2-(trifluoromethyl)benzene.
What is the SMILES notation for benzonitrile;1,4-dichloro-2-(trifluoromethyl)benzene?
The canonical SMILES for benzonitrile;1,4-dichloro-2-(trifluoromethyl)benzene is FC(F)(F)c1cc(Cl)ccc1Cl.N#Cc1ccccc1.
What is the InChIKey of benzonitrile;1,4-dichloro-2-(trifluoromethyl)benzene?
The InChIKey is CGULDKZNASUBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2F3.C7H5N/c8-4-1-2-6(9)5(3-4)7(10,11)12;8-6-7-4-2-1-3-5-7/h1-3H;1-5H.
What are the key properties of benzonitrile;1,4-dichloro-2-(trifluoromethyl)benzene?
benzonitrile;1,4-dichloro-2-(trifluoromethyl)benzene has a molecular weight of 318.13 g/mol, XLogP of 5.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;1,4-dichloro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 70369657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).