4-(3-chloro-2-fluorophenyl)but-3-enenitrile

C10H7ClFN — CID 170799235

IUPAC4-(3-chloro-2-fluorophenyl)but-3-enenitrile
SMILESN#CCC=Cc1cccc(Cl)c1F
InChIInChI=1S/C10H7ClFN/c11-9-6-3-5-8(10(9)12)4-1-2-7-13/h1,3-6H,2H2
InChIKeyUGOCLQIVTLPRCJ-UHFFFAOYSA-N
MW195.62 g/mol
LogP3.41
Rot. Bonds2

About 4-(3-chloro-2-fluorophenyl)but-3-enenitrile

4-(3-chloro-2-fluorophenyl)but-3-enenitrile (PubChem CID 170799235) has the molecular formula C10H7ClFN and a molecular weight of 195.62 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(3-chloro-2-fluorophenyl)but-3-enenitrile
PubChem CID170799235
Molecular FormulaC10H7ClFN
Molecular Weight195.62 g/mol
Exact Mass195.03
IUPAC Name4-(3-chloro-2-fluorophenyl)but-3-enenitrile
SMILESN#CCC=Cc1cccc(Cl)c1F
InChIInChI=1S/C10H7ClFN/c11-9-6-3-5-8(10(9)12)4-1-2-7-13/h1,3-6H,2H2
InChIKeyUGOCLQIVTLPRCJ-UHFFFAOYSA-N
XLogP3.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.62
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorophenyl)but-3-enenitrile?
The IUPAC name of 4-(3-chloro-2-fluorophenyl)but-3-enenitrile (CID 170799235) is 4-(3-chloro-2-fluorophenyl)but-3-enenitrile.
What is the SMILES notation for 4-(3-chloro-2-fluorophenyl)but-3-enenitrile?
The canonical SMILES for 4-(3-chloro-2-fluorophenyl)but-3-enenitrile is N#CCC=Cc1cccc(Cl)c1F.
What is the InChIKey of 4-(3-chloro-2-fluorophenyl)but-3-enenitrile?
The InChIKey is UGOCLQIVTLPRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN/c11-9-6-3-5-8(10(9)12)4-1-2-7-13/h1,3-6H,2H2.
What are the key properties of 4-(3-chloro-2-fluorophenyl)but-3-enenitrile?
4-(3-chloro-2-fluorophenyl)but-3-enenitrile has a molecular weight of 195.62 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluorophenyl)but-3-enenitrile is sourced from PubChem (CID 170799235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).