1-methyl-1-propan-2-yl-4-(1,1,1-trifluoropropan-2-ylidene)cyclohexane

C13H21F3 — CID 70345646

IUPAC1-methyl-1-propan-2-yl-4-(1,1,1-trifluoropropan-2-ylidene)cyclohexane
SMILESCC(=C1CCC(C)(C(C)C)CC1)C(F)(F)F
InChIInChI=1S/C13H21F3/c1-9(2)12(4)7-5-11(6-8-12)10(3)13(14,15)16/h9H,5-8H2,1-4H3/b11-10-
InChIKeyCYRIOKAJMZFUNE-KHPPLWFESA-N
MW234.30 g/mol
LogP5.10
Rot. Bonds1

About 1-methyl-1-propan-2-yl-4-(1,1,1-trifluoropropan-2-ylidene)cyclohexane

1-methyl-1-propan-2-yl-4-(1,1,1-trifluoropropan-2-ylidene)cyclohexane (PubChem CID 70345646) has the molecular formula C13H21F3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-methyl-1-propan-2-yl-4-(1,1,1-trifluoropropan-2-ylidene)cyclohexane.

Molecular Properties

Compound Name1-methyl-1-propan-2-yl-4-(1,1,1-trifluoropropan-2-ylidene)cyclohexane
PubChem CID70345646
Molecular FormulaC13H21F3
Molecular Weight234.30 g/mol
Exact Mass234.16
IUPAC Name1-methyl-1-propan-2-yl-4-(1,1,1-trifluoropropan-2-ylidene)cyclohexane
SMILESCC(=C1CCC(C)(C(C)C)CC1)C(F)(F)F
InChIInChI=1S/C13H21F3/c1-9(2)12(4)7-5-11(6-8-12)10(3)13(14,15)16/h9H,5-8H2,1-4H3/b11-10-
InChIKeyCYRIOKAJMZFUNE-KHPPLWFESA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.30
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-propan-2-yl-4-(1,1,1-trifluoropropan-2-ylidene)cyclohexane?
The IUPAC name of 1-methyl-1-propan-2-yl-4-(1,1,1-trifluoropropan-2-ylidene)cyclohexane (CID 70345646) is 1-methyl-1-propan-2-yl-4-(1,1,1-trifluoropropan-2-ylidene)cyclohexane.
What is the SMILES notation for 1-methyl-1-propan-2-yl-4-(1,1,1-trifluoropropan-2-ylidene)cyclohexane?
The canonical SMILES for 1-methyl-1-propan-2-yl-4-(1,1,1-trifluoropropan-2-ylidene)cyclohexane is CC(=C1CCC(C)(C(C)C)CC1)C(F)(F)F.
What is the InChIKey of 1-methyl-1-propan-2-yl-4-(1,1,1-trifluoropropan-2-ylidene)cyclohexane?
The InChIKey is CYRIOKAJMZFUNE-KHPPLWFESA-N. The full InChI is InChI=1S/C13H21F3/c1-9(2)12(4)7-5-11(6-8-12)10(3)13(14,15)16/h9H,5-8H2,1-4H3/b11-10-.
What are the key properties of 1-methyl-1-propan-2-yl-4-(1,1,1-trifluoropropan-2-ylidene)cyclohexane?
1-methyl-1-propan-2-yl-4-(1,1,1-trifluoropropan-2-ylidene)cyclohexane has a molecular weight of 234.30 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-propan-2-yl-4-(1,1,1-trifluoropropan-2-ylidene)cyclohexane is sourced from PubChem (CID 70345646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).