N-[(3Z)-3-ethylidene-6-fluoro-4-methyliminocyclohexa-1,5-dien-1-yl]butanamide

C13H17FN2O — CID 177040421

IUPACN-[(3Z)-3-ethylidene-6-fluoro-4-methyliminocyclohexa-1,5-dien-1-yl]butanamide
SMILESC/C=C1/C=C(NC(=O)CCC)C(F)=C/C1=N\C
InChIInChI=1S/C13H17FN2O/c1-4-6-13(17)16-12-7-9(5-2)11(15-3)8-10(12)14/h5,7-8H,4,6H2,1-3H3,(H,16,17)/b9-5-,15-11+
InChIKeyNCTSCYYVEIWOER-QXJCPRNYSA-N
MW236.29 g/mol
LogP2.67
Rot. Bonds3

About N-[(3Z)-3-ethylidene-6-fluoro-4-methyliminocyclohexa-1,5-dien-1-yl]butanamide

N-[(3Z)-3-ethylidene-6-fluoro-4-methyliminocyclohexa-1,5-dien-1-yl]butanamide (PubChem CID 177040421) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is N-[(3Z)-3-ethylidene-6-fluoro-4-methyliminocyclohexa-1,5-dien-1-yl]butanamide.

Molecular Properties

Compound NameN-[(3Z)-3-ethylidene-6-fluoro-4-methyliminocyclohexa-1,5-dien-1-yl]butanamide
PubChem CID177040421
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC NameN-[(3Z)-3-ethylidene-6-fluoro-4-methyliminocyclohexa-1,5-dien-1-yl]butanamide
SMILESC/C=C1/C=C(NC(=O)CCC)C(F)=C/C1=N\C
InChIInChI=1S/C13H17FN2O/c1-4-6-13(17)16-12-7-9(5-2)11(15-3)8-10(12)14/h5,7-8H,4,6H2,1-3H3,(H,16,17)/b9-5-,15-11+
InChIKeyNCTSCYYVEIWOER-QXJCPRNYSA-N
XLogP2.67
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-ethylidene-6-fluoro-4-methyliminocyclohexa-1,5-dien-1-yl]butanamide?
The IUPAC name of N-[(3Z)-3-ethylidene-6-fluoro-4-methyliminocyclohexa-1,5-dien-1-yl]butanamide (CID 177040421) is N-[(3Z)-3-ethylidene-6-fluoro-4-methyliminocyclohexa-1,5-dien-1-yl]butanamide.
What is the SMILES notation for N-[(3Z)-3-ethylidene-6-fluoro-4-methyliminocyclohexa-1,5-dien-1-yl]butanamide?
The canonical SMILES for N-[(3Z)-3-ethylidene-6-fluoro-4-methyliminocyclohexa-1,5-dien-1-yl]butanamide is C/C=C1/C=C(NC(=O)CCC)C(F)=C/C1=N\C.
What is the InChIKey of N-[(3Z)-3-ethylidene-6-fluoro-4-methyliminocyclohexa-1,5-dien-1-yl]butanamide?
The InChIKey is NCTSCYYVEIWOER-QXJCPRNYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-4-6-13(17)16-12-7-9(5-2)11(15-3)8-10(12)14/h5,7-8H,4,6H2,1-3H3,(H,16,17)/b9-5-,15-11+.
What are the key properties of N-[(3Z)-3-ethylidene-6-fluoro-4-methyliminocyclohexa-1,5-dien-1-yl]butanamide?
N-[(3Z)-3-ethylidene-6-fluoro-4-methyliminocyclohexa-1,5-dien-1-yl]butanamide has a molecular weight of 236.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-ethylidene-6-fluoro-4-methyliminocyclohexa-1,5-dien-1-yl]butanamide is sourced from PubChem (CID 177040421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).