3-amino-3-(4-chloro-3-fluorophenyl)prop-2-enenitrile

C9H6ClFN2 — CID 66725318

IUPAC3-amino-3-(4-chloro-3-fluorophenyl)prop-2-enenitrile
SMILESN#CC=C(N)c1ccc(Cl)c(F)c1
InChIInChI=1S/C9H6ClFN2/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-3,5H,13H2
InChIKeyLGWZXQWTTVEJKR-UHFFFAOYSA-N
MW196.61 g/mol
LogP2.30
Rot. Bonds1

About 3-amino-3-(4-chloro-3-fluorophenyl)prop-2-enenitrile

3-amino-3-(4-chloro-3-fluorophenyl)prop-2-enenitrile (PubChem CID 66725318) has the molecular formula C9H6ClFN2 and a molecular weight of 196.61 g/mol. Its IUPAC name is 3-amino-3-(4-chloro-3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-amino-3-(4-chloro-3-fluorophenyl)prop-2-enenitrile
PubChem CID66725318
Molecular FormulaC9H6ClFN2
Molecular Weight196.61 g/mol
Exact Mass196.02
IUPAC Name3-amino-3-(4-chloro-3-fluorophenyl)prop-2-enenitrile
SMILESN#CC=C(N)c1ccc(Cl)c(F)c1
InChIInChI=1S/C9H6ClFN2/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-3,5H,13H2
InChIKeyLGWZXQWTTVEJKR-UHFFFAOYSA-N
XLogP2.30
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.61
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-chloro-3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-amino-3-(4-chloro-3-fluorophenyl)prop-2-enenitrile (CID 66725318) is 3-amino-3-(4-chloro-3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-amino-3-(4-chloro-3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-amino-3-(4-chloro-3-fluorophenyl)prop-2-enenitrile is N#CC=C(N)c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-amino-3-(4-chloro-3-fluorophenyl)prop-2-enenitrile?
The InChIKey is LGWZXQWTTVEJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFN2/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-3,5H,13H2.
What are the key properties of 3-amino-3-(4-chloro-3-fluorophenyl)prop-2-enenitrile?
3-amino-3-(4-chloro-3-fluorophenyl)prop-2-enenitrile has a molecular weight of 196.61 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-chloro-3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 66725318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).