(5S)-2-(2,4-dimethylpentan-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene

C14H21F3 — CID 70946946

IUPAC(5S)-2-(2,4-dimethylpentan-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC(C)CC(C)(C)C1=CC[C@H](C(F)(F)F)C=C1
InChIInChI=1S/C14H21F3/c1-10(2)9-13(3,4)11-5-7-12(8-6-11)14(15,16)17/h5-7,10,12H,8-9H2,1-4H3/t12-/m1/s1
InChIKeyFJSIKBMOSINAQW-GFCCVEGCSA-N
MW246.32 g/mol
LogP5.12
Rot. Bonds3

About (5S)-2-(2,4-dimethylpentan-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene

(5S)-2-(2,4-dimethylpentan-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 70946946) has the molecular formula C14H21F3 and a molecular weight of 246.32 g/mol. Its IUPAC name is (5S)-2-(2,4-dimethylpentan-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name(5S)-2-(2,4-dimethylpentan-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID70946946
Molecular FormulaC14H21F3
Molecular Weight246.32 g/mol
Exact Mass246.16
IUPAC Name(5S)-2-(2,4-dimethylpentan-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC(C)CC(C)(C)C1=CC[C@H](C(F)(F)F)C=C1
InChIInChI=1S/C14H21F3/c1-10(2)9-13(3,4)11-5-7-12(8-6-11)14(15,16)17/h5-7,10,12H,8-9H2,1-4H3/t12-/m1/s1
InChIKeyFJSIKBMOSINAQW-GFCCVEGCSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.32
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-Cyclohexadiene, 1,5,5,6-tetramethyl-
CID 10581
Megastigma-4,6(E),8(Z)-triene
CID 91753566
(6E,8E)-4,6,8-Megastigmatriene
CID 5369483
Megastigma-4,6(Z),8(Z)-triene
CID 5369742
Striatene
CID 91750200
Cyclohexene, 6-(2-buten-1-ylidene)-1,5,5-trimethyl-
CID 108340
2Z,4E-alpha-ionylideneethane
CID 101760128
(6E)-6-[(Z)-but-2-enylidene]-1,5,5-trimethylcyclohexene
CID 90475444
(5R,6S)-1,5,6-trimethyl-6-[(2Z)-3-methylpenta-2,4-dienyl]cyclohexene
CID 44254447
Cyclohexene, 4-methyl-3-(1-methylethylidene)-
CID 564722
(3R,4S)-3-ethenyl-3-methyl-6-propan-2-ylidene-4-prop-1-en-2-ylcyclohexene
CID 53310786
3-Ethenyl-3-methyl-6-propan-2-ylidene-4-prop-1-en-2-ylcyclohexene
CID 76006796

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(2,4-dimethylpentan-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of (5S)-2-(2,4-dimethylpentan-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene (CID 70946946) is (5S)-2-(2,4-dimethylpentan-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for (5S)-2-(2,4-dimethylpentan-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for (5S)-2-(2,4-dimethylpentan-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene is CC(C)CC(C)(C)C1=CC[C@H](C(F)(F)F)C=C1.
What is the InChIKey of (5S)-2-(2,4-dimethylpentan-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is FJSIKBMOSINAQW-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21F3/c1-10(2)9-13(3,4)11-5-7-12(8-6-11)14(15,16)17/h5-7,10,12H,8-9H2,1-4H3/t12-/m1/s1.
What are the key properties of (5S)-2-(2,4-dimethylpentan-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene?
(5S)-2-(2,4-dimethylpentan-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 246.32 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(2,4-dimethylpentan-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 70946946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).