1,4-dimethylcyclohexane;1-methyl-4-(trifluoromethyl)cyclohexane

C16H29F3 — CID 90867997

IUPAC1,4-dimethylcyclohexane;1-methyl-4-(trifluoromethyl)cyclohexane
SMILESCC1CCC(C(F)(F)F)CC1.CC1CCC(C)CC1
InChIInChI=1S/C8H13F3.C8H16/c1-6-2-4-7(5-3-6)8(9,10)11;1-7-3-5-8(2)6-4-7/h6-7H,2-5H2,1H3;7-8H,3-6H2,1-2H3
InChIKeyAPHCSMHMCZSIOL-UHFFFAOYSA-N
MW278.40 g/mol
LogP6.21
Rot. Bonds

About 1,4-dimethylcyclohexane;1-methyl-4-(trifluoromethyl)cyclohexane

1,4-dimethylcyclohexane;1-methyl-4-(trifluoromethyl)cyclohexane (PubChem CID 90867997) has the molecular formula C16H29F3 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;1-methyl-4-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name1,4-dimethylcyclohexane;1-methyl-4-(trifluoromethyl)cyclohexane
PubChem CID90867997
Molecular FormulaC16H29F3
Molecular Weight278.40 g/mol
Exact Mass278.22
IUPAC Name1,4-dimethylcyclohexane;1-methyl-4-(trifluoromethyl)cyclohexane
SMILESCC1CCC(C(F)(F)F)CC1.CC1CCC(C)CC1
InChIInChI=1S/C8H13F3.C8H16/c1-6-2-4-7(5-3-6)8(9,10)11;1-7-3-5-8(2)6-4-7/h6-7H,2-5H2,1H3;7-8H,3-6H2,1-2H3
InChIKeyAPHCSMHMCZSIOL-UHFFFAOYSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.40
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-methyl-4-(trifluoromethyl)cyclohexane;propane
CID 162029179
1-methyl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]cyclohexane
CID 59015376
(4-methylcyclohexyl)-[4-(trifluoromethyl)cyclohexyl]methanamine
CID 105153876
3-aminoprop-1-en-2-ol;1-methyl-4-(trifluoromethyl)cyclohexane
CID 164530936
2-aminoacetic acid;1-methyl-4-(trifluoromethyl)cyclohexane
CID 164530893
1-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexyl)propan-2-yl]-4-methylcyclohexane
CID 20583760
1-methyl-4-[1,2,2,2-tetrafluoro-1-(4-methylcyclohexyl)ethyl]cyclohexane
CID 140689381
1-tert-butyl-4-(trifluoromethyl)cyclohexane
CID 23233590
1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane)
CID 158485591
1-(1,1-difluoroprop-2-enyl)-4-methylcyclohexane
CID 129127578
1-(2-methylpropyl)-4-(trifluoromethyl)cyclohexane
CID 71231425
1-tert-butyl-4-methylcyclohexane;hydrobromide
CID 70497409

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;1-methyl-4-(trifluoromethyl)cyclohexane?
The IUPAC name of 1,4-dimethylcyclohexane;1-methyl-4-(trifluoromethyl)cyclohexane (CID 90867997) is 1,4-dimethylcyclohexane;1-methyl-4-(trifluoromethyl)cyclohexane.
What is the SMILES notation for 1,4-dimethylcyclohexane;1-methyl-4-(trifluoromethyl)cyclohexane?
The canonical SMILES for 1,4-dimethylcyclohexane;1-methyl-4-(trifluoromethyl)cyclohexane is CC1CCC(C(F)(F)F)CC1.CC1CCC(C)CC1.
What is the InChIKey of 1,4-dimethylcyclohexane;1-methyl-4-(trifluoromethyl)cyclohexane?
The InChIKey is APHCSMHMCZSIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3.C8H16/c1-6-2-4-7(5-3-6)8(9,10)11;1-7-3-5-8(2)6-4-7/h6-7H,2-5H2,1H3;7-8H,3-6H2,1-2H3.
What are the key properties of 1,4-dimethylcyclohexane;1-methyl-4-(trifluoromethyl)cyclohexane?
1,4-dimethylcyclohexane;1-methyl-4-(trifluoromethyl)cyclohexane has a molecular weight of 278.40 g/mol, XLogP of 6.21, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexane;1-methyl-4-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 90867997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).