4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enenitrile

C11H7F4N — CID 170800175

IUPAC4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enenitrile
SMILESN#CCC=Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H7F4N/c12-10-5-4-8(3-1-2-6-16)7-9(10)11(13,14)15/h1,3-5,7H,2H2
InChIKeyIMMPXFLOWYWKBB-UHFFFAOYSA-N
MW229.18 g/mol
LogP3.77
Rot. Bonds2

About 4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enenitrile

4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enenitrile (PubChem CID 170800175) has the molecular formula C11H7F4N and a molecular weight of 229.18 g/mol. Its IUPAC name is 4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enenitrile.

Molecular Properties

Compound Name4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enenitrile
PubChem CID170800175
Molecular FormulaC11H7F4N
Molecular Weight229.18 g/mol
Exact Mass229.05
IUPAC Name4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enenitrile
SMILESN#CCC=Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H7F4N/c12-10-5-4-8(3-1-2-6-16)7-9(10)11(13,14)15/h1,3-5,7H,2H2
InChIKeyIMMPXFLOWYWKBB-UHFFFAOYSA-N
XLogP3.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.18
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4-bromobut-1-enyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 170497926
4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484034
1-fluoro-4-prop-1-enyl-2-(trifluoromethyl)benzene
CID 173058439
4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]but-3-enenitrile
CID 170800313
(E)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-N-propylbut-3-en-1-amine
CID 107290638
S-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480609
1-fluoro-4-(2-methylprop-1-enyl)-2-(trifluoromethyl)benzene
CID 23105944
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805
4-(3-cyanoprop-1-enyl)-2-fluorobenzoic acid
CID 170799929
4-(5-chloro-2-fluorophenyl)but-3-enenitrile
CID 170799230
(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 57478964
4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enenitrile
CID 170800585

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enenitrile?
The IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enenitrile (CID 170800175) is 4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enenitrile.
What is the SMILES notation for 4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enenitrile?
The canonical SMILES for 4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enenitrile is N#CCC=Cc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enenitrile?
The InChIKey is IMMPXFLOWYWKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4N/c12-10-5-4-8(3-1-2-6-16)7-9(10)11(13,14)15/h1,3-5,7H,2H2.
What are the key properties of 4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enenitrile?
4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enenitrile has a molecular weight of 229.18 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enenitrile is sourced from PubChem (CID 170800175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).