3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enenitrile

C10H5F4N — CID 169483867

IUPAC3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC=Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C10H5F4N/c11-9-4-3-8(10(12,13)14)6-7(9)2-1-5-15/h1-4,6H
InChIKeyWSNXHDTWPWIZLK-UHFFFAOYSA-N
MW215.15 g/mol
LogP3.38
Rot. Bonds1

About 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enenitrile

3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 169483867) has the molecular formula C10H5F4N and a molecular weight of 215.15 g/mol. Its IUPAC name is 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID169483867
Molecular FormulaC10H5F4N
Molecular Weight215.15 g/mol
Exact Mass215.04
IUPAC Name3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC=Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C10H5F4N/c11-9-4-3-8(10(12,13)14)6-7(9)2-1-5-15/h1-4,6H
InChIKeyWSNXHDTWPWIZLK-UHFFFAOYSA-N
XLogP3.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.15
LogP ≤ 53.38
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-hydrazinyl-4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 169484211
3-(2-fluoro-5-formylphenyl)prop-2-enenitrile
CID 169483367
(NZ)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 98115057
4-[2-fluoro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170487409
(E)-3-(2-fluoro-5-methoxyphenyl)prop-2-enenitrile
CID 70274102
3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 169483865
methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479337
3-[4-(trifluoromethyl)anilino]prop-2-enenitrile
CID 151510157
[2-fluoro-5-(trifluoromethyl)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane
CID 91401939
2-(3-aminoprop-1-enyl)-4-(trifluoromethyl)benzonitrile
CID 169464354
magnesium;1-fluoro-2-methanidyl-4-(trifluoromethyl)benzene;chloride
CID 91655376
2-fluoro-1-[(Z)-prop-1-enyl]-4-(trifluoromethyl)benzene
CID 156793075

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 169483867) is 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enenitrile is N#CC=Cc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is WSNXHDTWPWIZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F4N/c11-9-4-3-8(10(12,13)14)6-7(9)2-1-5-15/h1-4,6H.
What are the key properties of 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enenitrile?
3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 215.15 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 169483867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).