4-amino-N-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide

C14H18F2N2O — CID 70974405

IUPAC4-amino-N-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide
SMILESCC1=C(F)CC(NC(=O)C2C=CC(N)CC2)C=C1F
InChIInChI=1S/C14H18F2N2O/c1-8-12(15)6-11(7-13(8)16)18-14(19)9-2-4-10(17)5-3-9/h2,4,6,9-11H,3,5,7,17H2,1H3,(H,18,19)
InChIKeyDAMHXRWARPDXKK-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.27
Rot. Bonds2

About 4-amino-N-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide

4-amino-N-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide (PubChem CID 70974405) has the molecular formula C14H18F2N2O and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-amino-N-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide
PubChem CID70974405
Molecular FormulaC14H18F2N2O
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name4-amino-N-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide
SMILESCC1=C(F)CC(NC(=O)C2C=CC(N)CC2)C=C1F
InChIInChI=1S/C14H18F2N2O/c1-8-12(15)6-11(7-13(8)16)18-14(19)9-2-4-10(17)5-3-9/h2,4,6,9-11H,3,5,7,17H2,1H3,(H,18,19)
InChIKeyDAMHXRWARPDXKK-UHFFFAOYSA-N
XLogP2.27
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide?
The IUPAC name of 4-amino-N-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide (CID 70974405) is 4-amino-N-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide.
What is the SMILES notation for 4-amino-N-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide?
The canonical SMILES for 4-amino-N-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide is CC1=C(F)CC(NC(=O)C2C=CC(N)CC2)C=C1F.
What is the InChIKey of 4-amino-N-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide?
The InChIKey is DAMHXRWARPDXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O/c1-8-12(15)6-11(7-13(8)16)18-14(19)9-2-4-10(17)5-3-9/h2,4,6,9-11H,3,5,7,17H2,1H3,(H,18,19).
What are the key properties of 4-amino-N-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide?
4-amino-N-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide has a molecular weight of 268.31 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide is sourced from PubChem (CID 70974405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).