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

C10H4Cl2F3NO — CID 18929427

IUPAC3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
SMILESN#CCC(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H4Cl2F3NO/c11-6-3-5(10(13,14)15)4-7(12)9(6)8(17)1-2-16/h3-4H,1H2
InChIKeyTVVNHFNEBBZXPQ-UHFFFAOYSA-N
MW282.05 g/mol
LogP4.11
Rot. Bonds2

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

3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile (PubChem CID 18929427) has the molecular formula C10H4Cl2F3NO and a molecular weight of 282.05 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
PubChem CID18929427
Molecular FormulaC10H4Cl2F3NO
Molecular Weight282.05 g/mol
Exact Mass280.96
IUPAC Name3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
SMILESN#CCC(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H4Cl2F3NO/c11-6-3-5(10(13,14)15)4-7(12)9(6)8(17)1-2-16/h3-4H,1H2
InChIKeyTVVNHFNEBBZXPQ-UHFFFAOYSA-N
XLogP4.11
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.05
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethanone
CID 171030308
3-(2-chloro-6-fluorophenyl)-3-oxopropanenitrile
CID 24703509
2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]acetonitrile
CID 84797705
methyl 2-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]acetate
CID 171029998
N-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]-N-methylacetamide
CID 156808248
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide
CID 87974393
3-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 2758063
[2-(2-cyanoacetyl)-5-(trifluoromethyl)phenyl]methanesulfinate
CID 174731185
2-[[2-chloro-4-(trifluoromethyl)anilino]methylidene]butanedinitrile
CID 67703161
4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-enenitrile
CID 170800501
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-cyanoacetyl)amino]urea
CID 4689522
(Z)-3-[2,6-dichloro-4-(trifluoromethyl)anilino]-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enenitrile
CID 139704402

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile?
The IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile (CID 18929427) is 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile?
The canonical SMILES for 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile is N#CCC(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile?
The InChIKey is TVVNHFNEBBZXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2F3NO/c11-6-3-5(10(13,14)15)4-7(12)9(6)8(17)1-2-16/h3-4H,1H2.
What are the key properties of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile?
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile has a molecular weight of 282.05 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile is sourced from PubChem (CID 18929427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).