2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile

C10H5Cl3F3N — CID 2781606

IUPAC2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CC(Cl)Cc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H5Cl3F3N/c11-6(4-17)3-7-8(12)1-5(2-9(7)13)10(14,15)16/h1-2,6H,3H2
InChIKeySNWKIBZOADQKKI-UHFFFAOYSA-N
MW302.51 g/mol
LogP4.69
Rot. Bonds2

About 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile

2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 2781606) has the molecular formula C10H5Cl3F3N and a molecular weight of 302.51 g/mol. Its IUPAC name is 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile
PubChem CID2781606
Molecular FormulaC10H5Cl3F3N
Molecular Weight302.51 g/mol
Exact Mass300.94
IUPAC Name2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CC(Cl)Cc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H5Cl3F3N/c11-6(4-17)3-7-8(12)1-5(2-9(7)13)10(14,15)16/h1-2,6H,3H2
InChIKeySNWKIBZOADQKKI-UHFFFAOYSA-N
XLogP4.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 54.69
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-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanoic acid
CID 170873830
1,3-dichloro-2-(difluoromethyl)-5-(trifluoromethyl)benzene
CID 171009487
2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]acetonitrile
CID 84797705
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 18929427
4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-enenitrile
CID 170800501
[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]methanamine
CID 171014285
2-(bromomethyl)-3-chloro-5-(trifluoromethyl)aniline
CID 119017440
2,3,5-trichloro-6-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-4-isocyanobenzonitrile
CID 157453773
methyl 2-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]acetate
CID 171029998
[2,6-dichloro-4-(trifluoromethyl)phenyl]boranuide
CID 172878584
2-amino-3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid
CID 117455861
(2S)-2-chloro-3-(2-chlorophenyl)propanenitrile
CID 959169

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile (CID 2781606) is 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile is N#CC(Cl)Cc1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is SNWKIBZOADQKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl3F3N/c11-6(4-17)3-7-8(12)1-5(2-9(7)13)10(14,15)16/h1-2,6H,3H2.
What are the key properties of 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile?
2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 302.51 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 2781606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).