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

C14H17FN2 — CID 54400236

IUPAC3-(diethylamino)-2-(3-fluorophenyl)but-2-enenitrile
SMILESCCN(CC)C(C)=C(C#N)c1cccc(F)c1
InChIInChI=1S/C14H17FN2/c1-4-17(5-2)11(3)14(10-16)12-7-6-8-13(15)9-12/h6-9H,4-5H2,1-3H3
InChIKeyVMXIUWPKQRQZHE-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.42
Rot. Bonds4

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

3-(diethylamino)-2-(3-fluorophenyl)but-2-enenitrile (PubChem CID 54400236) has the molecular formula C14H17FN2 and a molecular weight of 232.30 g/mol. Its IUPAC name is 3-(diethylamino)-2-(3-fluorophenyl)but-2-enenitrile.

Molecular Properties

Compound Name3-(diethylamino)-2-(3-fluorophenyl)but-2-enenitrile
PubChem CID54400236
Molecular FormulaC14H17FN2
Molecular Weight232.30 g/mol
Exact Mass232.14
IUPAC Name3-(diethylamino)-2-(3-fluorophenyl)but-2-enenitrile
SMILESCCN(CC)C(C)=C(C#N)c1cccc(F)c1
InChIInChI=1S/C14H17FN2/c1-4-17(5-2)11(3)14(10-16)12-7-6-8-13(15)9-12/h6-9H,4-5H2,1-3H3
InChIKeyVMXIUWPKQRQZHE-UHFFFAOYSA-N
XLogP3.42
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(3-fluorophenyl)but-2-enenitrile
CID 131998621
N-(3-aminopropyl)-N-ethyl-3-fluorobenzamide
CID 43136499
3-cyano-N,N-diethyl-3-(3-fluorophenyl)propanamide
CID 82139134
methyl 3-[ethyl-(3-fluorobenzoyl)amino]propanoate
CID 54898552
2-[ethyl-[(3-fluorophenyl)methyl]amino]acetonitrile
CID 60677065
1-(3-fluorophenyl)-2-methylprop-2-en-1-one
CID 11159505
3-cyano-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 24697009
(E)-3-(4-fluoroanilino)-2-(3-hydroxyphenyl)but-2-enenitrile
CID 156877203
3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid
CID 62821196
N-ethyl-3-fluoro-N-propan-2-ylbenzamide;methane
CID 142548394
(3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 94173994
1-(1,1-dichlorobut-1-en-2-yl)-3-fluorobenzene
CID 19885742

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-2-(3-fluorophenyl)but-2-enenitrile?
The IUPAC name of 3-(diethylamino)-2-(3-fluorophenyl)but-2-enenitrile (CID 54400236) is 3-(diethylamino)-2-(3-fluorophenyl)but-2-enenitrile.
What is the SMILES notation for 3-(diethylamino)-2-(3-fluorophenyl)but-2-enenitrile?
The canonical SMILES for 3-(diethylamino)-2-(3-fluorophenyl)but-2-enenitrile is CCN(CC)C(C)=C(C#N)c1cccc(F)c1.
What is the InChIKey of 3-(diethylamino)-2-(3-fluorophenyl)but-2-enenitrile?
The InChIKey is VMXIUWPKQRQZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2/c1-4-17(5-2)11(3)14(10-16)12-7-6-8-13(15)9-12/h6-9H,4-5H2,1-3H3.
What are the key properties of 3-(diethylamino)-2-(3-fluorophenyl)but-2-enenitrile?
3-(diethylamino)-2-(3-fluorophenyl)but-2-enenitrile has a molecular weight of 232.30 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-2-(3-fluorophenyl)but-2-enenitrile is sourced from PubChem (CID 54400236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).