6-butyl-4,5-difluoro-5-methylcyclohexa-1,3-diene-1-carboxamide

C12H17F2NO — CID 174615306

IUPAC6-butyl-4,5-difluoro-5-methylcyclohexa-1,3-diene-1-carboxamide
SMILESCCCCC1C(C(N)=O)=CC=C(F)C1(C)F
InChIInChI=1S/C12H17F2NO/c1-3-4-5-9-8(11(15)16)6-7-10(13)12(9,2)14/h6-7,9H,3-5H2,1-2H3,(H2,15,16)
InChIKeyOTDDJRSAWJVVSG-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.80
Rot. Bonds4

About 6-butyl-4,5-difluoro-5-methylcyclohexa-1,3-diene-1-carboxamide

6-butyl-4,5-difluoro-5-methylcyclohexa-1,3-diene-1-carboxamide (PubChem CID 174615306) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 6-butyl-4,5-difluoro-5-methylcyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name6-butyl-4,5-difluoro-5-methylcyclohexa-1,3-diene-1-carboxamide
PubChem CID174615306
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name6-butyl-4,5-difluoro-5-methylcyclohexa-1,3-diene-1-carboxamide
SMILESCCCCC1C(C(N)=O)=CC=C(F)C1(C)F
InChIInChI=1S/C12H17F2NO/c1-3-4-5-9-8(11(15)16)6-7-10(13)12(9,2)14/h6-7,9H,3-5H2,1-2H3,(H2,15,16)
InChIKeyOTDDJRSAWJVVSG-UHFFFAOYSA-N
XLogP2.80
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5,6-Diethyl-4,5-difluorocyclohexa-1,3-diene-1-carboxamide
CID 69287101
5,6-Diethyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 69636436
6-Cyclohexyl-5-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 69938220
4-Cyclohexyl-3-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 89733554
4-Fluoro-3,6-dimethylcyclohexa-1,3-diene-1-carboxamide
CID 91584128
3-Fluoro-6-propan-2-ylcyclohexa-1,3-diene-1-carboxamide
CID 126727974
3,4-Difluoro-6-methylcyclohexa-1,3-diene-1-carboxamide
CID 129145005
6-Ethyl-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxamide
CID 130384223
5-Ethyl-4-fluoro-6-methylcyclohexa-1,3-diene-1-carboxamide
CID 130384225
5,6-Bis(but-2-ynyl)-5-fluorocyclohexa-1,3-diene-1-carboxamide
CID 134324180
5-Cyclopropyl-4,5-difluorocyclohexa-1,3-diene-1-carboxamide
CID 142788435
2-[4-(Difluoromethyl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]acetamide
CID 153389609

Frequently Asked Questions

What is the IUPAC name of 6-butyl-4,5-difluoro-5-methylcyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 6-butyl-4,5-difluoro-5-methylcyclohexa-1,3-diene-1-carboxamide (CID 174615306) is 6-butyl-4,5-difluoro-5-methylcyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 6-butyl-4,5-difluoro-5-methylcyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 6-butyl-4,5-difluoro-5-methylcyclohexa-1,3-diene-1-carboxamide is CCCCC1C(C(N)=O)=CC=C(F)C1(C)F.
What is the InChIKey of 6-butyl-4,5-difluoro-5-methylcyclohexa-1,3-diene-1-carboxamide?
The InChIKey is OTDDJRSAWJVVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-3-4-5-9-8(11(15)16)6-7-10(13)12(9,2)14/h6-7,9H,3-5H2,1-2H3,(H2,15,16).
What are the key properties of 6-butyl-4,5-difluoro-5-methylcyclohexa-1,3-diene-1-carboxamide?
6-butyl-4,5-difluoro-5-methylcyclohexa-1,3-diene-1-carboxamide has a molecular weight of 229.27 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4,5-difluoro-5-methylcyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 174615306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).