4-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid

C14H13ClFN3O3 — CID 108846032

IUPAC4-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
SMILESN#C/C(=C/Nc1ccc(F)c(Cl)c1)C(=O)NCCCC(=O)O
InChIInChI=1S/C14H13ClFN3O3/c15-11-6-10(3-4-12(11)16)19-8-9(7-17)14(22)18-5-1-2-13(20)21/h3-4,6,8,19H,1-2,5H2,(H,18,22)(H,20,21)/b9-8-
InChIKeyZAEXUHJHROQBCE-HJWRWDBZSA-N
MW325.73 g/mol
LogP2.28
Rot. Bonds7

About 4-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid

4-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid (PubChem CID 108846032) has the molecular formula C14H13ClFN3O3 and a molecular weight of 325.73 g/mol. Its IUPAC name is 4-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
PubChem CID108846032
Molecular FormulaC14H13ClFN3O3
Molecular Weight325.73 g/mol
Exact Mass325.06
IUPAC Name4-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
SMILESN#C/C(=C/Nc1ccc(F)c(Cl)c1)C(=O)NCCCC(=O)O
InChIInChI=1S/C14H13ClFN3O3/c15-11-6-10(3-4-12(11)16)19-8-9(7-17)14(22)18-5-1-2-13(20)21/h3-4,6,8,19H,1-2,5H2,(H,18,22)(H,20,21)/b9-8-
InChIKeyZAEXUHJHROQBCE-HJWRWDBZSA-N
XLogP2.28
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.73
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-2-cyano-3-(3,4-dichloroanilino)prop-2-enoyl]amino]butanoic acid
CID 108845801
(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854228
4-[[(Z)-3-(4-chloroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108845906
3-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817658
4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid
CID 108845798
4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846089
6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845258
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817414
(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860528
6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845154
6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845275
(Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836633

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid (CID 108846032) is 4-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid is N#C/C(=C/Nc1ccc(F)c(Cl)c1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid?
The InChIKey is ZAEXUHJHROQBCE-HJWRWDBZSA-N. The full InChI is InChI=1S/C14H13ClFN3O3/c15-11-6-10(3-4-12(11)16)19-8-9(7-17)14(22)18-5-1-2-13(20)21/h3-4,6,8,19H,1-2,5H2,(H,18,22)(H,20,21)/b9-8-.
What are the key properties of 4-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid?
4-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid has a molecular weight of 325.73 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 108846032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).