(E)-2-(3-fluorophenyl)but-2-enenitrile

C10H8FN — CID 131998621

IUPAC(E)-2-(3-fluorophenyl)but-2-enenitrile
SMILESC/C=C(/C#N)c1cccc(F)c1
InChIInChI=1S/C10H8FN/c1-2-8(7-12)9-4-3-5-10(11)6-9/h2-6H,1H3/b8-2-
InChIKeyOUNLAQVMPGDCKL-WAPJZHGLSA-N
MW161.18 g/mol
LogP2.75
Rot. Bonds1

About (E)-2-(3-fluorophenyl)but-2-enenitrile

(E)-2-(3-fluorophenyl)but-2-enenitrile (PubChem CID 131998621) has the molecular formula C10H8FN and a molecular weight of 161.18 g/mol. Its IUPAC name is (E)-2-(3-fluorophenyl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-fluorophenyl)but-2-enenitrile
PubChem CID131998621
Molecular FormulaC10H8FN
Molecular Weight161.18 g/mol
Exact Mass161.06
IUPAC Name(E)-2-(3-fluorophenyl)but-2-enenitrile
SMILESC/C=C(/C#N)c1cccc(F)c1
InChIInChI=1S/C10H8FN/c1-2-8(7-12)9-4-3-5-10(11)6-9/h2-6H,1H3/b8-2-
InChIKeyOUNLAQVMPGDCKL-WAPJZHGLSA-N
XLogP2.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 52.75
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

potassium 3-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 67045992
(E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394613
(Z)-2-(3-methoxyphenyl)but-2-enenitrile
CID 10035075
(Z)-2-(4-fluorophenyl)but-2-enenitrile
CID 11041007
(E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 126397411
(E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 1250195
(E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile
CID 126395674
3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 2971977
(E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394825
1-fluoro-3-[1-(4-propan-2-ylphenyl)pent-3-en-1-yn-3-yl]benzene
CID 139948537
(E)-2-(3-fluorophenyl)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enenitrile
CID 126398203
(E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 1250153

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-fluorophenyl)but-2-enenitrile?
The IUPAC name of (E)-2-(3-fluorophenyl)but-2-enenitrile (CID 131998621) is (E)-2-(3-fluorophenyl)but-2-enenitrile.
What is the SMILES notation for (E)-2-(3-fluorophenyl)but-2-enenitrile?
The canonical SMILES for (E)-2-(3-fluorophenyl)but-2-enenitrile is C/C=C(/C#N)c1cccc(F)c1.
What is the InChIKey of (E)-2-(3-fluorophenyl)but-2-enenitrile?
The InChIKey is OUNLAQVMPGDCKL-WAPJZHGLSA-N. The full InChI is InChI=1S/C10H8FN/c1-2-8(7-12)9-4-3-5-10(11)6-9/h2-6H,1H3/b8-2-.
What are the key properties of (E)-2-(3-fluorophenyl)but-2-enenitrile?
(E)-2-(3-fluorophenyl)but-2-enenitrile has a molecular weight of 161.18 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-fluorophenyl)but-2-enenitrile is sourced from PubChem (CID 131998621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).