(Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide

C13H15ClFNO — CID 97305606

IUPAC(Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)/C=C\c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFNO/c1-3-16(4-2)13(17)8-6-10-5-7-12(15)11(14)9-10/h5-9H,3-4H2,1-2H3/b8-6-
InChIKeyBNGAVDRXGPXEIQ-VURMDHGXSA-N
MW255.72 g/mol
LogP3.36
Rot. Bonds4

About (Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide

(Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide (PubChem CID 97305606) has the molecular formula C13H15ClFNO and a molecular weight of 255.72 g/mol. Its IUPAC name is (Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide
PubChem CID97305606
Molecular FormulaC13H15ClFNO
Molecular Weight255.72 g/mol
Exact Mass255.08
IUPAC Name(Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)/C=C\c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFNO/c1-3-16(4-2)13(17)8-6-10-5-7-12(15)11(14)9-10/h5-9H,3-4H2,1-2H3/b8-6-
InChIKeyBNGAVDRXGPXEIQ-VURMDHGXSA-N
XLogP3.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid
CID 54901316
ethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate
CID 76912232
3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008261
(E)-N-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-N-ethylprop-2-enamide
CID 134118071
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide
CID 9417262
methyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate
CID 76879998
[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8568428
(E)-N-(3-aminopropyl)-3-(4-chlorophenyl)-N-ethylprop-2-enamide
CID 83969210
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate
CID 54979370
methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate
CID 61009217
(E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93041563
(E)-3-(3-aminophenyl)-N,N-diethylprop-2-enamide
CID 39243869

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide?
The IUPAC name of (Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide (CID 97305606) is (Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide.
What is the SMILES notation for (Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide?
The canonical SMILES for (Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide is CCN(CC)C(=O)/C=C\c1ccc(F)c(Cl)c1.
What is the InChIKey of (Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide?
The InChIKey is BNGAVDRXGPXEIQ-VURMDHGXSA-N. The full InChI is InChI=1S/C13H15ClFNO/c1-3-16(4-2)13(17)8-6-10-5-7-12(15)11(14)9-10/h5-9H,3-4H2,1-2H3/b8-6-.
What are the key properties of (Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide?
(Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide has a molecular weight of 255.72 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide is sourced from PubChem (CID 97305606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).