4-amino-N-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide

C14H15F5N2O — CID 70892513

IUPAC4-amino-N-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide
SMILESNC1C=CC(C(=O)NC2C=C(F)C(C(F)(F)F)=C(F)C2)CC1
InChIInChI=1S/C14H15F5N2O/c15-10-5-9(6-11(16)12(10)14(17,18)19)21-13(22)7-1-3-8(20)4-2-7/h1,3,5,7-9H,2,4,6,20H2,(H,21,22)
InChIKeyDWIOOZVGFRQECI-UHFFFAOYSA-N
MW322.28 g/mol
LogP2.81
Rot. Bonds2

About 4-amino-N-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide

4-amino-N-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide (PubChem CID 70892513) has the molecular formula C14H15F5N2O and a molecular weight of 322.28 g/mol. Its IUPAC name is 4-amino-N-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide
PubChem CID70892513
Molecular FormulaC14H15F5N2O
Molecular Weight322.28 g/mol
Exact Mass322.11
IUPAC Name4-amino-N-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide
SMILESNC1C=CC(C(=O)NC2C=C(F)C(C(F)(F)F)=C(F)C2)CC1
InChIInChI=1S/C14H15F5N2O/c15-10-5-9(6-11(16)12(10)14(17,18)19)21-13(22)7-1-3-8(20)4-2-7/h1,3,5,7-9H,2,4,6,20H2,(H,21,22)
InChIKeyDWIOOZVGFRQECI-UHFFFAOYSA-N
XLogP2.81
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 52.81
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-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide?
The IUPAC name of 4-amino-N-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide (CID 70892513) is 4-amino-N-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide.
What is the SMILES notation for 4-amino-N-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide?
The canonical SMILES for 4-amino-N-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide is NC1C=CC(C(=O)NC2C=C(F)C(C(F)(F)F)=C(F)C2)CC1.
What is the InChIKey of 4-amino-N-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide?
The InChIKey is DWIOOZVGFRQECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F5N2O/c15-10-5-9(6-11(16)12(10)14(17,18)19)21-13(22)7-1-3-8(20)4-2-7/h1,3,5,7-9H,2,4,6,20H2,(H,21,22).
What are the key properties of 4-amino-N-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide?
4-amino-N-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide has a molecular weight of 322.28 g/mol, XLogP of 2.81, 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-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide is sourced from PubChem (CID 70892513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).