N-[4-[difluoro-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-2-(fluoromethyl)hept-2-enamide

C22H25F6NO — CID 123372701

IUPACN-[4-[difluoro-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-2-(fluoromethyl)hept-2-enamide
SMILESCCCCC=C(CF)C(=O)NC1C=CC(C(F)(F)C2=C(C(F)(F)F)C=CCC2)=CC1
InChIInChI=1S/C22H25F6NO/c1-2-3-4-7-15(14-23)20(30)29-17-12-10-16(11-13-17)21(24,25)18-8-5-6-9-19(18)22(26,27)28/h6-7,9-12,17H,2-5,8,13-14H2,1H3,(H,29,30)
InChIKeyCXPSCELDUGRCHK-UHFFFAOYSA-N
MW433.44 g/mol
LogP6.29
Rot. Bonds8

About N-[4-[difluoro-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-2-(fluoromethyl)hept-2-enamide

N-[4-[difluoro-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-2-(fluoromethyl)hept-2-enamide (PubChem CID 123372701) has the molecular formula C22H25F6NO and a molecular weight of 433.44 g/mol. Its IUPAC name is N-[4-[difluoro-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-2-(fluoromethyl)hept-2-enamide.

Molecular Properties

Compound NameN-[4-[difluoro-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-2-(fluoromethyl)hept-2-enamide
PubChem CID123372701
Molecular FormulaC22H25F6NO
Molecular Weight433.44 g/mol
Exact Mass433.18
IUPAC NameN-[4-[difluoro-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-2-(fluoromethyl)hept-2-enamide
SMILESCCCCC=C(CF)C(=O)NC1C=CC(C(F)(F)C2=C(C(F)(F)F)C=CCC2)=CC1
InChIInChI=1S/C22H25F6NO/c1-2-3-4-7-15(14-23)20(30)29-17-12-10-16(11-13-17)21(24,25)18-8-5-6-9-19(18)22(26,27)28/h6-7,9-12,17H,2-5,8,13-14H2,1H3,(H,29,30)
InChIKeyCXPSCELDUGRCHK-UHFFFAOYSA-N
XLogP6.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.44
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[difluoro-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-2-(fluoromethyl)hept-2-enamide?
The IUPAC name of N-[4-[difluoro-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-2-(fluoromethyl)hept-2-enamide (CID 123372701) is N-[4-[difluoro-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-2-(fluoromethyl)hept-2-enamide.
What is the SMILES notation for N-[4-[difluoro-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-2-(fluoromethyl)hept-2-enamide?
The canonical SMILES for N-[4-[difluoro-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-2-(fluoromethyl)hept-2-enamide is CCCCC=C(CF)C(=O)NC1C=CC(C(F)(F)C2=C(C(F)(F)F)C=CCC2)=CC1.
What is the InChIKey of N-[4-[difluoro-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-2-(fluoromethyl)hept-2-enamide?
The InChIKey is CXPSCELDUGRCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6NO/c1-2-3-4-7-15(14-23)20(30)29-17-12-10-16(11-13-17)21(24,25)18-8-5-6-9-19(18)22(26,27)28/h6-7,9-12,17H,2-5,8,13-14H2,1H3,(H,29,30).
What are the key properties of N-[4-[difluoro-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-2-(fluoromethyl)hept-2-enamide?
N-[4-[difluoro-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-2-(fluoromethyl)hept-2-enamide has a molecular weight of 433.44 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[difluoro-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-2-(fluoromethyl)hept-2-enamide is sourced from PubChem (CID 123372701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).