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

C15H16F2 — CID 23205704

IUPAC3-(difluoromethyl)-3-ethyl-6-phenylcyclohexa-1,4-diene
SMILESCCC1(C(F)F)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C15H16F2/c1-2-15(14(16)17)10-8-13(9-11-15)12-6-4-3-5-7-12/h3-11,13-14H,2H2,1H3
InChIKeyRAQXUSOBJHTYQN-UHFFFAOYSA-N
MW234.29 g/mol
LogP4.56
Rot. Bonds3

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

3-(difluoromethyl)-3-ethyl-6-phenylcyclohexa-1,4-diene (PubChem CID 23205704) has the molecular formula C15H16F2 and a molecular weight of 234.29 g/mol. Its IUPAC name is 3-(difluoromethyl)-3-ethyl-6-phenylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3-(difluoromethyl)-3-ethyl-6-phenylcyclohexa-1,4-diene
PubChem CID23205704
Molecular FormulaC15H16F2
Molecular Weight234.29 g/mol
Exact Mass234.12
IUPAC Name3-(difluoromethyl)-3-ethyl-6-phenylcyclohexa-1,4-diene
SMILESCCC1(C(F)F)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C15H16F2/c1-2-15(14(16)17)10-8-13(9-11-15)12-6-4-3-5-7-12/h3-11,13-14H,2H2,1H3
InChIKeyRAQXUSOBJHTYQN-UHFFFAOYSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 54.56
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

P-Cymene
CID 7463
Cumene
CID 7406
Pentylbenzene
CID 10864
Tert-Butylbenzene
CID 7366
4-tert-Butyltoluene
CID 7390
Isobutylbenzene
CID 10870
M-Cymene
CID 10812
O-Cymene
CID 10703
Curcumene
CID 92139
1,3-Diisopropylbenzene
CID 7450
Sec-Butylbenzene
CID 8680
Hexylbenzene
CID 14109

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-3-ethyl-6-phenylcyclohexa-1,4-diene?
The IUPAC name of 3-(difluoromethyl)-3-ethyl-6-phenylcyclohexa-1,4-diene (CID 23205704) is 3-(difluoromethyl)-3-ethyl-6-phenylcyclohexa-1,4-diene.
What is the SMILES notation for 3-(difluoromethyl)-3-ethyl-6-phenylcyclohexa-1,4-diene?
The canonical SMILES for 3-(difluoromethyl)-3-ethyl-6-phenylcyclohexa-1,4-diene is CCC1(C(F)F)C=CC(c2ccccc2)C=C1.
What is the InChIKey of 3-(difluoromethyl)-3-ethyl-6-phenylcyclohexa-1,4-diene?
The InChIKey is RAQXUSOBJHTYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2/c1-2-15(14(16)17)10-8-13(9-11-15)12-6-4-3-5-7-12/h3-11,13-14H,2H2,1H3.
What are the key properties of 3-(difluoromethyl)-3-ethyl-6-phenylcyclohexa-1,4-diene?
3-(difluoromethyl)-3-ethyl-6-phenylcyclohexa-1,4-diene has a molecular weight of 234.29 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-3-ethyl-6-phenylcyclohexa-1,4-diene is sourced from PubChem (CID 23205704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).