(Z)-3-amino-3-(3-fluorophenyl)prop-2-enenitrile

C9H7FN2 — CID 12540166

IUPAC(Z)-3-amino-3-(3-fluorophenyl)prop-2-enenitrile
SMILESN#C/C=C(\N)c1cccc(F)c1
InChIInChI=1S/C9H7FN2/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-4,6H,12H2/b9-4-
InChIKeyKLLPAKMQLZQPGX-WTKPLQERSA-N
MW162.17 g/mol
LogP1.65
Rot. Bonds1

About (Z)-3-amino-3-(3-fluorophenyl)prop-2-enenitrile

(Z)-3-amino-3-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 12540166) has the molecular formula C9H7FN2 and a molecular weight of 162.17 g/mol. Its IUPAC name is (Z)-3-amino-3-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-3-(3-fluorophenyl)prop-2-enenitrile
PubChem CID12540166
Molecular FormulaC9H7FN2
Molecular Weight162.17 g/mol
Exact Mass162.06
IUPAC Name(Z)-3-amino-3-(3-fluorophenyl)prop-2-enenitrile
SMILESN#C/C=C(\N)c1cccc(F)c1
InChIInChI=1S/C9H7FN2/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-4,6H,12H2/b9-4-
InChIKeyKLLPAKMQLZQPGX-WTKPLQERSA-N
XLogP1.65
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.17
LogP ≤ 51.65
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 (Z)-3-amino-3-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-amino-3-(3-fluorophenyl)prop-2-enenitrile (CID 12540166) is (Z)-3-amino-3-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-3-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-amino-3-(3-fluorophenyl)prop-2-enenitrile is N#C/C=C(\N)c1cccc(F)c1.
What is the InChIKey of (Z)-3-amino-3-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is KLLPAKMQLZQPGX-WTKPLQERSA-N. The full InChI is InChI=1S/C9H7FN2/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-4,6H,12H2/b9-4-.
What are the key properties of (Z)-3-amino-3-(3-fluorophenyl)prop-2-enenitrile?
(Z)-3-amino-3-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 162.17 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-3-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 12540166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).