(Z)-4-fluoro-3-(2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-N,2-dimethyl-5-methyliminopent-3-enamide

C15H20F2N2O — CID 163494657

IUPAC(Z)-4-fluoro-3-(2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-N,2-dimethyl-5-methyliminopent-3-enamide
SMILESC/N=C/C(F)=C(/C1=C(F)CC(C)C=C1)C(C)C(=O)NC
InChIInChI=1S/C15H20F2N2O/c1-9-5-6-11(12(16)7-9)14(13(17)8-18-3)10(2)15(20)19-4/h5-6,8-10H,7H2,1-4H3,(H,19,20)/b14-13-,18-8+
InChIKeyCPQRUMJMQFKVBU-YZXVWXILSA-N
MW282.33 g/mol
LogP3.11
Rot. Bonds4

About (Z)-4-fluoro-3-(2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-N,2-dimethyl-5-methyliminopent-3-enamide

(Z)-4-fluoro-3-(2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-N,2-dimethyl-5-methyliminopent-3-enamide (PubChem CID 163494657) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is (Z)-4-fluoro-3-(2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-N,2-dimethyl-5-methyliminopent-3-enamide.

Molecular Properties

Compound Name(Z)-4-fluoro-3-(2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-N,2-dimethyl-5-methyliminopent-3-enamide
PubChem CID163494657
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name(Z)-4-fluoro-3-(2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-N,2-dimethyl-5-methyliminopent-3-enamide
SMILESC/N=C/C(F)=C(/C1=C(F)CC(C)C=C1)C(C)C(=O)NC
InChIInChI=1S/C15H20F2N2O/c1-9-5-6-11(12(16)7-9)14(13(17)8-18-3)10(2)15(20)19-4/h5-6,8-10H,7H2,1-4H3,(H,19,20)/b14-13-,18-8+
InChIKeyCPQRUMJMQFKVBU-YZXVWXILSA-N
XLogP3.11
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 53.11
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 (Z)-4-fluoro-3-(2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-N,2-dimethyl-5-methyliminopent-3-enamide?
The IUPAC name of (Z)-4-fluoro-3-(2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-N,2-dimethyl-5-methyliminopent-3-enamide (CID 163494657) is (Z)-4-fluoro-3-(2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-N,2-dimethyl-5-methyliminopent-3-enamide.
What is the SMILES notation for (Z)-4-fluoro-3-(2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-N,2-dimethyl-5-methyliminopent-3-enamide?
The canonical SMILES for (Z)-4-fluoro-3-(2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-N,2-dimethyl-5-methyliminopent-3-enamide is C/N=C/C(F)=C(/C1=C(F)CC(C)C=C1)C(C)C(=O)NC.
What is the InChIKey of (Z)-4-fluoro-3-(2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-N,2-dimethyl-5-methyliminopent-3-enamide?
The InChIKey is CPQRUMJMQFKVBU-YZXVWXILSA-N. The full InChI is InChI=1S/C15H20F2N2O/c1-9-5-6-11(12(16)7-9)14(13(17)8-18-3)10(2)15(20)19-4/h5-6,8-10H,7H2,1-4H3,(H,19,20)/b14-13-,18-8+.
What are the key properties of (Z)-4-fluoro-3-(2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-N,2-dimethyl-5-methyliminopent-3-enamide?
(Z)-4-fluoro-3-(2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-N,2-dimethyl-5-methyliminopent-3-enamide has a molecular weight of 282.33 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-fluoro-3-(2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-N,2-dimethyl-5-methyliminopent-3-enamide is sourced from PubChem (CID 163494657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).