(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide

C13H12Cl2FN3O — CID 108854228

IUPAC(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1ccc(F)c(Cl)c1)C(=O)NCCCCl
InChIInChI=1S/C13H12Cl2FN3O/c14-4-1-5-18-13(20)9(7-17)8-19-10-2-3-12(16)11(15)6-10/h2-3,6,8,19H,1,4-5H2,(H,18,20)/b9-8-
InChIKeyYYRXZYRASQLIOQ-HJWRWDBZSA-N
MW316.16 g/mol
LogP3.04
Rot. Bonds6

About (Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide

(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide (PubChem CID 108854228) has the molecular formula C13H12Cl2FN3O and a molecular weight of 316.16 g/mol. Its IUPAC name is (Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
PubChem CID108854228
Molecular FormulaC13H12Cl2FN3O
Molecular Weight316.16 g/mol
Exact Mass315.03
IUPAC Name(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1ccc(F)c(Cl)c1)C(=O)NCCCCl
InChIInChI=1S/C13H12Cl2FN3O/c14-4-1-5-18-13(20)9(7-17)8-19-10-2-3-12(16)11(15)6-10/h2-3,6,8,19H,1,4-5H2,(H,18,20)/b9-8-
InChIKeyYYRXZYRASQLIOQ-HJWRWDBZSA-N
XLogP3.04
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846032
4-[[(Z)-2-cyano-3-(3,4-dichloroanilino)prop-2-enoyl]amino]butanoic acid
CID 108845801
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817414
4-[[(Z)-3-(4-chloroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108845906
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855720
(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860528
(Z)-N-(3-chloropropyl)-2-cyano-3-[4-(diethylamino)anilino]prop-2-enamide
CID 108854229
(Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836633
(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide
CID 108854258
(Z)-N-butyl-2-cyano-3-(4-fluoroanilino)prop-2-enamide
CID 108833646
3-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817658
(Z)-3-(2-chloro-5-nitroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854083

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide (CID 108854228) is (Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide is N#C/C(=C/Nc1ccc(F)c(Cl)c1)C(=O)NCCCCl.
What is the InChIKey of (Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide?
The InChIKey is YYRXZYRASQLIOQ-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H12Cl2FN3O/c14-4-1-5-18-13(20)9(7-17)8-19-10-2-3-12(16)11(15)6-10/h2-3,6,8,19H,1,4-5H2,(H,18,20)/b9-8-.
What are the key properties of (Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide?
(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide has a molecular weight of 316.16 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108854228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).