(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-fluorophenyl)prop-2-enamide

C13H13ClFN3O — CID 108851855

IUPAC(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C/NCCCCl)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H13ClFN3O/c14-6-1-7-17-9-10(8-16)13(19)18-12-4-2-11(15)3-5-12/h2-5,9,17H,1,6-7H2,(H,18,19)/b10-9-
InChIKeyUHRXJMNNDZDHCE-KTKRTIGZSA-N
MW281.72 g/mol
LogP2.39
Rot. Bonds6

About (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-fluorophenyl)prop-2-enamide

(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 108851855) has the molecular formula C13H13ClFN3O and a molecular weight of 281.72 g/mol. Its IUPAC name is (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
PubChem CID108851855
Molecular FormulaC13H13ClFN3O
Molecular Weight281.72 g/mol
Exact Mass281.07
IUPAC Name(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C/NCCCCl)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H13ClFN3O/c14-6-1-7-17-9-10(8-16)13(19)18-12-4-2-11(15)3-5-12/h2-5,9,17H,1,6-7H2,(H,18,19)/b10-9-
InChIKeyUHRXJMNNDZDHCE-KTKRTIGZSA-N
XLogP2.39
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 52.39
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

(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827337
(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide
CID 108854258
(Z)-N-(4-chlorophenyl)-2-cyano-3-(3-hydroxypropylamino)prop-2-enamide
CID 108860826
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-fluorophenyl)methylamino]prop-2-enamide
CID 108860895
(Z)-2-cyano-N-(4-fluorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108852087
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(3-hydroxypropylamino)prop-2-enamide
CID 108818647
tert-butyl N-[2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108852111
(Z)-3-(2-chloroethylamino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828456
(Z)-2-cyano-3-[(4-fluorophenyl)methylamino]-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827483
4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823231
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108818603
(Z)-3-anilino-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851908

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-fluorophenyl)prop-2-enamide (CID 108851855) is (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-fluorophenyl)prop-2-enamide is N#C/C(=C/NCCCCl)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is UHRXJMNNDZDHCE-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H13ClFN3O/c14-6-1-7-17-9-10(8-16)13(19)18-12-4-2-11(15)3-5-12/h2-5,9,17H,1,6-7H2,(H,18,19)/b10-9-.
What are the key properties of (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 281.72 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 108851855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).