(E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

C15H16FN3O — CID 112979455

IUPAC(E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCN1CCN(C(=O)/C(C#N)=C/c2ccccc2F)CC1
InChIInChI=1S/C15H16FN3O/c1-18-6-8-19(9-7-18)15(20)13(11-17)10-12-4-2-3-5-14(12)16/h2-5,10H,6-9H2,1H3/b13-10+
InChIKeyAUKVZCAHJMNMFG-JLHYYAGUSA-N
MW273.31 g/mol
LogP1.51
Rot. Bonds2

About (E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

(E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 112979455) has the molecular formula C15H16FN3O and a molecular weight of 273.31 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID112979455
Molecular FormulaC15H16FN3O
Molecular Weight273.31 g/mol
Exact Mass273.13
IUPAC Name(E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCN1CCN(C(=O)/C(C#N)=C/c2ccccc2F)CC1
InChIInChI=1S/C15H16FN3O/c1-18-6-8-19(9-7-18)15(20)13(11-17)10-12-4-2-3-5-14(12)16/h2-5,10H,6-9H2,1H3/b13-10+
InChIKeyAUKVZCAHJMNMFG-JLHYYAGUSA-N
XLogP1.51
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,5-dimethylphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 112979489
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile
CID 108861889
(E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 82110570
(Z)-2-cyano-3-(2-fluorophenyl)-N-methylprop-2-enamide
CID 19183427
(Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2378185
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-piperidin-1-ylprop-2-enenitrile
CID 108861890
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 112979462
(Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862041
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile
CID 2435962
(E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 19175799
3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 71952740
(2,5-dioxopyrrolidin-1-yl) 2-cyano-3-(2-fluorophenyl)prop-2-enoate
CID 86655526

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (CID 112979455) is (E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is CN1CCN(C(=O)/C(C#N)=C/c2ccccc2F)CC1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is AUKVZCAHJMNMFG-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H16FN3O/c1-18-6-8-19(9-7-18)15(20)13(11-17)10-12-4-2-3-5-14(12)16/h2-5,10H,6-9H2,1H3/b13-10+.
What are the key properties of (E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
(E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 273.31 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 112979455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).