3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enenitrile

C10H5ClF3N — CID 169483865

IUPAC3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC=Cc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C10H5ClF3N/c11-8-4-3-7(2-1-5-15)9(6-8)10(12,13)14/h1-4,6H
InChIKeyQUNWRLMESHMYSJ-UHFFFAOYSA-N
MW231.60 g/mol
LogP3.90
Rot. Bonds1

About 3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enenitrile

3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 169483865) has the molecular formula C10H5ClF3N and a molecular weight of 231.60 g/mol. Its IUPAC name is 3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID169483865
Molecular FormulaC10H5ClF3N
Molecular Weight231.60 g/mol
Exact Mass231.01
IUPAC Name3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC=Cc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C10H5ClF3N/c11-8-4-3-7(2-1-5-15)9(6-8)10(12,13)14/h1-4,6H
InChIKeyQUNWRLMESHMYSJ-UHFFFAOYSA-N
XLogP3.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.60
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 169483867
3-(5-chloro-2-hydroxyphenyl)prop-2-enenitrile
CID 169483116
3-(4-chloro-2-methylsulfanylphenyl)prop-2-enenitrile
CID 57187554
1-(4-azidobut-1-enyl)-4-chloro-2-(trifluoromethyl)benzene
CID 170485757
3-[2-hydrazinyl-4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 169484211
3-[4-amino-3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 169483983
4-chloro-2-[(E)-prop-1-enyl]-1-(trifluoromethyl)benzene
CID 173483379
3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]prop-2-enenitrile
CID 91110374
[5-chloro-2-(2-cyanoethenyl)phenyl]methylcarbamic acid
CID 170157015
benzonitrile;1,4-dichloro-2-(trifluoromethyl)benzene
CID 70369657
4-chloro-1-ethynyl-2-(trifluoromethyl)benzene
CID 53434639
4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid
CID 54441739

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 169483865) is 3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enenitrile is N#CC=Cc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is QUNWRLMESHMYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3N/c11-8-4-3-7(2-1-5-15)9(6-8)10(12,13)14/h1-4,6H.
What are the key properties of 3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enenitrile?
3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 231.60 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 169483865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).