1-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene

C9H11F3 — CID 19020210

IUPAC1-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene
SMILESCC(C1=CC=CCC1)C(F)(F)F
InChIInChI=1S/C9H11F3/c1-7(9(10,11)12)8-5-3-2-4-6-8/h2-3,5,7H,4,6H2,1H3
InChIKeyKJJDCOCLRQWWNK-UHFFFAOYSA-N
MW176.18 g/mol
LogP3.46
Rot. Bonds1

About 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene

1-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene (PubChem CID 19020210) has the molecular formula C9H11F3 and a molecular weight of 176.18 g/mol. Its IUPAC name is 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene
PubChem CID19020210
Molecular FormulaC9H11F3
Molecular Weight176.18 g/mol
Exact Mass176.08
IUPAC Name1-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene
SMILESCC(C1=CC=CCC1)C(F)(F)F
InChIInChI=1S/C9H11F3/c1-7(9(10,11)12)8-5-3-2-4-6-8/h2-3,5,7H,4,6H2,1H3
InChIKeyKJJDCOCLRQWWNK-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 102443
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CID 71385764
3-(Trifluoromethyl)cyclohexene
CID 15104043
(3R)-3-(trifluoromethyl)cyclohexene
CID 155430875
1,5-Dimethylcyclohexa-1,3-diene
CID 15336281
2-Methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 14641387
1-Methyl-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 14641388
1-Methyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 22171100
(2Z,4E)-9,10-bis(difluoromethylidene)bicyclo[4.2.2]deca-2,4,7-triene
CID 134942847
3-Methyl-1-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexene
CID 134981984
1-Isopropyl-1,3-cyclohexadiene
CID 12637612

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene?
The IUPAC name of 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene (CID 19020210) is 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene is CC(C1=CC=CCC1)C(F)(F)F.
What is the InChIKey of 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene?
The InChIKey is KJJDCOCLRQWWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3/c1-7(9(10,11)12)8-5-3-2-4-6-8/h2-3,5,7H,4,6H2,1H3.
What are the key properties of 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene?
1-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene has a molecular weight of 176.18 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 19020210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).