(Z,3Z)-1-(4-fluorophenyl)-3-[(methylideneamino)methylidene]hex-4-en-1-one

C14H14FNO — CID 143779389

IUPAC(Z,3Z)-1-(4-fluorophenyl)-3-[(methylideneamino)methylidene]hex-4-en-1-one
SMILESC=N/C=C(\C=C/C)CC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H14FNO/c1-3-4-11(10-16-2)9-14(17)12-5-7-13(15)8-6-12/h3-8,10H,2,9H2,1H3/b4-3-,11-10+
InChIKeyUJTMJXCMSJRHOV-CSWDMDPZSA-N
MW231.27 g/mol
LogP3.56
Rot. Bonds5

About (Z,3Z)-1-(4-fluorophenyl)-3-[(methylideneamino)methylidene]hex-4-en-1-one

(Z,3Z)-1-(4-fluorophenyl)-3-[(methylideneamino)methylidene]hex-4-en-1-one (PubChem CID 143779389) has the molecular formula C14H14FNO and a molecular weight of 231.27 g/mol. Its IUPAC name is (Z,3Z)-1-(4-fluorophenyl)-3-[(methylideneamino)methylidene]hex-4-en-1-one.

Molecular Properties

Compound Name(Z,3Z)-1-(4-fluorophenyl)-3-[(methylideneamino)methylidene]hex-4-en-1-one
PubChem CID143779389
Molecular FormulaC14H14FNO
Molecular Weight231.27 g/mol
Exact Mass231.11
IUPAC Name(Z,3Z)-1-(4-fluorophenyl)-3-[(methylideneamino)methylidene]hex-4-en-1-one
SMILESC=N/C=C(\C=C/C)CC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H14FNO/c1-3-4-11(10-16-2)9-14(17)12-5-7-13(15)8-6-12/h3-8,10H,2,9H2,1H3/b4-3-,11-10+
InChIKeyUJTMJXCMSJRHOV-CSWDMDPZSA-N
XLogP3.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,3Z)-1-(4-fluorophenyl)-3-[(methylideneamino)methylidene]hex-4-en-1-one?
The IUPAC name of (Z,3Z)-1-(4-fluorophenyl)-3-[(methylideneamino)methylidene]hex-4-en-1-one (CID 143779389) is (Z,3Z)-1-(4-fluorophenyl)-3-[(methylideneamino)methylidene]hex-4-en-1-one.
What is the SMILES notation for (Z,3Z)-1-(4-fluorophenyl)-3-[(methylideneamino)methylidene]hex-4-en-1-one?
The canonical SMILES for (Z,3Z)-1-(4-fluorophenyl)-3-[(methylideneamino)methylidene]hex-4-en-1-one is C=N/C=C(\C=C/C)CC(=O)c1ccc(F)cc1.
What is the InChIKey of (Z,3Z)-1-(4-fluorophenyl)-3-[(methylideneamino)methylidene]hex-4-en-1-one?
The InChIKey is UJTMJXCMSJRHOV-CSWDMDPZSA-N. The full InChI is InChI=1S/C14H14FNO/c1-3-4-11(10-16-2)9-14(17)12-5-7-13(15)8-6-12/h3-8,10H,2,9H2,1H3/b4-3-,11-10+.
What are the key properties of (Z,3Z)-1-(4-fluorophenyl)-3-[(methylideneamino)methylidene]hex-4-en-1-one?
(Z,3Z)-1-(4-fluorophenyl)-3-[(methylideneamino)methylidene]hex-4-en-1-one has a molecular weight of 231.27 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3Z)-1-(4-fluorophenyl)-3-[(methylideneamino)methylidene]hex-4-en-1-one is sourced from PubChem (CID 143779389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).