(E)-N,N-bis(2-cyanoethyl)-3-(3-fluorophenyl)prop-2-enamide

C15H14FN3O — CID 47148587

IUPAC(E)-N,N-bis(2-cyanoethyl)-3-(3-fluorophenyl)prop-2-enamide
SMILESN#CCCN(CCC#N)C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C15H14FN3O/c16-14-5-1-4-13(12-14)6-7-15(20)19(10-2-8-17)11-3-9-18/h1,4-7,12H,2-3,10-11H2/b7-6+
InChIKeyWYTHOVQWCQICQE-VOTSOKGWSA-N
MW271.30 g/mol
LogP2.49
Rot. Bonds6

About (E)-N,N-bis(2-cyanoethyl)-3-(3-fluorophenyl)prop-2-enamide

(E)-N,N-bis(2-cyanoethyl)-3-(3-fluorophenyl)prop-2-enamide (PubChem CID 47148587) has the molecular formula C15H14FN3O and a molecular weight of 271.30 g/mol. Its IUPAC name is (E)-N,N-bis(2-cyanoethyl)-3-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N,N-bis(2-cyanoethyl)-3-(3-fluorophenyl)prop-2-enamide
PubChem CID47148587
Molecular FormulaC15H14FN3O
Molecular Weight271.30 g/mol
Exact Mass271.11
IUPAC Name(E)-N,N-bis(2-cyanoethyl)-3-(3-fluorophenyl)prop-2-enamide
SMILESN#CCCN(CCC#N)C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C15H14FN3O/c16-14-5-1-4-13(12-14)6-7-15(20)19(10-2-8-17)11-3-9-18/h1,4-7,12H,2-3,10-11H2/b7-6+
InChIKeyWYTHOVQWCQICQE-VOTSOKGWSA-N
XLogP2.49
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(2-cyanoethyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 103598565
N-cyano-3-(3-fluorophenyl)prop-2-enamide
CID 79193644
(Z)-3-(3-fluorophenyl)-N-methoxy-N-methylprop-2-enamide
CID 97305733
3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid
CID 60989553
(E)-N-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-N-ethylprop-2-enamide
CID 134118071
(Z)-N,N-bis(2-cyanoethyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 97435242
(E)-N,N-bis(2-cyanoethyl)-3-thiophen-2-ylprop-2-enamide
CID 47109319
(E)-N-cyclopropyl-3-(3-fluorophenyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 43577305
3-(3-fluorophenyl)prop-2-enoate
CID 53448593
N-benzyl-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 78774303
(1E,4E)-1-(3-fluorophenyl)-5-(3-hydroxyphenyl)penta-1,4-dien-3-one
CID 56839366
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 30398230

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-bis(2-cyanoethyl)-3-(3-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N,N-bis(2-cyanoethyl)-3-(3-fluorophenyl)prop-2-enamide (CID 47148587) is (E)-N,N-bis(2-cyanoethyl)-3-(3-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N,N-bis(2-cyanoethyl)-3-(3-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N,N-bis(2-cyanoethyl)-3-(3-fluorophenyl)prop-2-enamide is N#CCCN(CCC#N)C(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of (E)-N,N-bis(2-cyanoethyl)-3-(3-fluorophenyl)prop-2-enamide?
The InChIKey is WYTHOVQWCQICQE-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H14FN3O/c16-14-5-1-4-13(12-14)6-7-15(20)19(10-2-8-17)11-3-9-18/h1,4-7,12H,2-3,10-11H2/b7-6+.
What are the key properties of (E)-N,N-bis(2-cyanoethyl)-3-(3-fluorophenyl)prop-2-enamide?
(E)-N,N-bis(2-cyanoethyl)-3-(3-fluorophenyl)prop-2-enamide has a molecular weight of 271.30 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-bis(2-cyanoethyl)-3-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 47148587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).