1-methyl-4-(4,4,5,5-tetrafluoro-6-methyl-3-methylidenehept-6-en-1-ynyl)cyclohexa-1,3-diene

C16H16F4 — CID 144809461

IUPAC1-methyl-4-(4,4,5,5-tetrafluoro-6-methyl-3-methylidenehept-6-en-1-ynyl)cyclohexa-1,3-diene
SMILESC=C(C)C(F)(F)C(F)(F)C(=C)C#CC1=CC=C(C)CC1
InChIInChI=1S/C16H16F4/c1-11(2)15(17,18)16(19,20)13(4)7-10-14-8-5-12(3)6-9-14/h5,8H,1,4,6,9H2,2-3H3
InChIKeyIKMUZLQMUMGLGO-UHFFFAOYSA-N
MW284.30 g/mol
LogP5.06
Rot. Bonds3

About 1-methyl-4-(4,4,5,5-tetrafluoro-6-methyl-3-methylidenehept-6-en-1-ynyl)cyclohexa-1,3-diene

1-methyl-4-(4,4,5,5-tetrafluoro-6-methyl-3-methylidenehept-6-en-1-ynyl)cyclohexa-1,3-diene (PubChem CID 144809461) has the molecular formula C16H16F4 and a molecular weight of 284.30 g/mol. Its IUPAC name is 1-methyl-4-(4,4,5,5-tetrafluoro-6-methyl-3-methylidenehept-6-en-1-ynyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-methyl-4-(4,4,5,5-tetrafluoro-6-methyl-3-methylidenehept-6-en-1-ynyl)cyclohexa-1,3-diene
PubChem CID144809461
Molecular FormulaC16H16F4
Molecular Weight284.30 g/mol
Exact Mass284.12
IUPAC Name1-methyl-4-(4,4,5,5-tetrafluoro-6-methyl-3-methylidenehept-6-en-1-ynyl)cyclohexa-1,3-diene
SMILESC=C(C)C(F)(F)C(F)(F)C(=C)C#CC1=CC=C(C)CC1
InChIInChI=1S/C16H16F4/c1-11(2)15(17,18)16(19,20)13(4)7-10-14-8-5-12(3)6-9-14/h5,8H,1,4,6,9H2,2-3H3
InChIKeyIKMUZLQMUMGLGO-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.30
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-2,4-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 19892255
2-Fluoro-4-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 68384742
7-Butyl-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadec-7-en-5-yne
CID 88639757
4-Methyl-2,6-bis(trifluoromethyl)deca-1,3,5-triene
CID 90816058
5,5,6,6-Tetrafluoro-1,4-dimethylcyclohexa-1,3-diene
CID 118565483
(4E,6Z)-5-(1,1-difluoroethyl)-3-methylideneundeca-4,6-dien-1-yne
CID 121461068
5,5,6,6-Tetrafluoro-1,4-dipropylcyclohexa-1,3-diene
CID 121476153
5,5,6,6-Tetrafluoro-1-heptyl-4-propylcyclohexa-1,3-diene
CID 121476158
5,5,6,6-Tetrafluoro-1-propyl-4-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene
CID 121476184
5,5,6,6-Tetrafluoro-1-propyl-4-[2-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)ethyl]cyclohexa-1,3-diene
CID 121476194
(2E,4Z,7Z)-1,1,1-trifluoro-5-(1-fluoroprop-2-enyl)-2-methyl-7-prop-2-enylideneundeca-2,4,8-triene
CID 135278061
5,5,6,6-Tetrafluoro-1-methyl-4-[2-(5,5,6-trifluoro-4,6-dimethylcyclohexa-1,3-dien-1-yl)ethynyl]cyclohexa-1,3-diene
CID 137537751

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4,4,5,5-tetrafluoro-6-methyl-3-methylidenehept-6-en-1-ynyl)cyclohexa-1,3-diene?
The IUPAC name of 1-methyl-4-(4,4,5,5-tetrafluoro-6-methyl-3-methylidenehept-6-en-1-ynyl)cyclohexa-1,3-diene (CID 144809461) is 1-methyl-4-(4,4,5,5-tetrafluoro-6-methyl-3-methylidenehept-6-en-1-ynyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-methyl-4-(4,4,5,5-tetrafluoro-6-methyl-3-methylidenehept-6-en-1-ynyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-methyl-4-(4,4,5,5-tetrafluoro-6-methyl-3-methylidenehept-6-en-1-ynyl)cyclohexa-1,3-diene is C=C(C)C(F)(F)C(F)(F)C(=C)C#CC1=CC=C(C)CC1.
What is the InChIKey of 1-methyl-4-(4,4,5,5-tetrafluoro-6-methyl-3-methylidenehept-6-en-1-ynyl)cyclohexa-1,3-diene?
The InChIKey is IKMUZLQMUMGLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4/c1-11(2)15(17,18)16(19,20)13(4)7-10-14-8-5-12(3)6-9-14/h5,8H,1,4,6,9H2,2-3H3.
What are the key properties of 1-methyl-4-(4,4,5,5-tetrafluoro-6-methyl-3-methylidenehept-6-en-1-ynyl)cyclohexa-1,3-diene?
1-methyl-4-(4,4,5,5-tetrafluoro-6-methyl-3-methylidenehept-6-en-1-ynyl)cyclohexa-1,3-diene has a molecular weight of 284.30 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4,4,5,5-tetrafluoro-6-methyl-3-methylidenehept-6-en-1-ynyl)cyclohexa-1,3-diene is sourced from PubChem (CID 144809461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).