3-butyl-3-(difluoromethyl)-6-phenylcyclohexa-1,4-diene

C17H20F2 — CID 23205703

IUPAC3-butyl-3-(difluoromethyl)-6-phenylcyclohexa-1,4-diene
SMILESCCCCC1(C(F)F)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C17H20F2/c1-2-3-11-17(16(18)19)12-9-15(10-13-17)14-7-5-4-6-8-14/h4-10,12-13,15-16H,2-3,11H2,1H3
InChIKeyXPFUMVIROGDQCS-UHFFFAOYSA-N
MW262.34 g/mol
LogP5.34
Rot. Bonds5

About 3-butyl-3-(difluoromethyl)-6-phenylcyclohexa-1,4-diene

3-butyl-3-(difluoromethyl)-6-phenylcyclohexa-1,4-diene (PubChem CID 23205703) has the molecular formula C17H20F2 and a molecular weight of 262.34 g/mol. Its IUPAC name is 3-butyl-3-(difluoromethyl)-6-phenylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3-butyl-3-(difluoromethyl)-6-phenylcyclohexa-1,4-diene
PubChem CID23205703
Molecular FormulaC17H20F2
Molecular Weight262.34 g/mol
Exact Mass262.15
IUPAC Name3-butyl-3-(difluoromethyl)-6-phenylcyclohexa-1,4-diene
SMILESCCCCC1(C(F)F)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C17H20F2/c1-2-3-11-17(16(18)19)12-9-15(10-13-17)14-7-5-4-6-8-14/h4-10,12-13,15-16H,2-3,11H2,1H3
InChIKeyXPFUMVIROGDQCS-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.34
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethyl)-3-ethyl-6-phenylcyclohexa-1,4-diene
CID 23205704
3-(3,3-difluoroprop-2-enyl)-3-heptyl-6-phenylcyclohexa-1,4-diene
CID 70397011
3,3-dimethyl-6-phenylcyclohexa-1,4-diene
CID 22450605
1-amino-4-phenylcyclohexa-2,5-dien-1-ol;ethoxyethane
CID 71245903
2,6-difluoro-3-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)pyridine
CID 173372509
5-octyl-2-(1-pentyl-4-phenylcyclohexa-2,5-dien-1-yl)pyrimidine
CID 19786153
1-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)-4-(trifluoromethoxy)benzene
CID 67763524
3,3-dibromo-6-phenylcyclohexa-1,4-diene
CID 67389672
butyl(phenyl)iodanium
CID 87304112
(4-phenylcyclohexa-2,5-dien-1-yl)benzene
CID 5248482
6-phenyl-3,3-bis(4-propylcyclohexyl)cyclohexa-1,4-diene
CID 173386390
trans-(1S,2S)-1-butyl-2-phenylcyclopropan-1-ol
CID 101173351

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-(difluoromethyl)-6-phenylcyclohexa-1,4-diene?
The IUPAC name of 3-butyl-3-(difluoromethyl)-6-phenylcyclohexa-1,4-diene (CID 23205703) is 3-butyl-3-(difluoromethyl)-6-phenylcyclohexa-1,4-diene.
What is the SMILES notation for 3-butyl-3-(difluoromethyl)-6-phenylcyclohexa-1,4-diene?
The canonical SMILES for 3-butyl-3-(difluoromethyl)-6-phenylcyclohexa-1,4-diene is CCCCC1(C(F)F)C=CC(c2ccccc2)C=C1.
What is the InChIKey of 3-butyl-3-(difluoromethyl)-6-phenylcyclohexa-1,4-diene?
The InChIKey is XPFUMVIROGDQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2/c1-2-3-11-17(16(18)19)12-9-15(10-13-17)14-7-5-4-6-8-14/h4-10,12-13,15-16H,2-3,11H2,1H3.
What are the key properties of 3-butyl-3-(difluoromethyl)-6-phenylcyclohexa-1,4-diene?
3-butyl-3-(difluoromethyl)-6-phenylcyclohexa-1,4-diene has a molecular weight of 262.34 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-(difluoromethyl)-6-phenylcyclohexa-1,4-diene is sourced from PubChem (CID 23205703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).