1-methyl-3-[3-(trifluoromethyl)cyclohexyl]cyclohexane

C14H23F3 — CID 154518401

IUPAC1-methyl-3-[3-(trifluoromethyl)cyclohexyl]cyclohexane
SMILESCC1CCCC(C2CCCC(C(F)(F)F)C2)C1
InChIInChI=1S/C14H23F3/c1-10-4-2-5-11(8-10)12-6-3-7-13(9-12)14(15,16)17/h10-13H,2-9H2,1H3
InChIKeyMLCKBMXPRIVORB-UHFFFAOYSA-N
MW248.33 g/mol
LogP5.18
Rot. Bonds1

About 1-methyl-3-[3-(trifluoromethyl)cyclohexyl]cyclohexane

1-methyl-3-[3-(trifluoromethyl)cyclohexyl]cyclohexane (PubChem CID 154518401) has the molecular formula C14H23F3 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-methyl-3-[3-(trifluoromethyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-methyl-3-[3-(trifluoromethyl)cyclohexyl]cyclohexane
PubChem CID154518401
Molecular FormulaC14H23F3
Molecular Weight248.33 g/mol
Exact Mass248.18
IUPAC Name1-methyl-3-[3-(trifluoromethyl)cyclohexyl]cyclohexane
SMILESCC1CCCC(C2CCCC(C(F)(F)F)C2)C1
InChIInChI=1S/C14H23F3/c1-10-4-2-5-11(8-10)12-6-3-7-13(9-12)14(15,16)17/h10-13H,2-9H2,1H3
InChIKeyMLCKBMXPRIVORB-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.33
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(trifluoromethyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-methyl-3-[3-(trifluoromethyl)cyclohexyl]cyclohexane (CID 154518401) is 1-methyl-3-[3-(trifluoromethyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-methyl-3-[3-(trifluoromethyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-methyl-3-[3-(trifluoromethyl)cyclohexyl]cyclohexane is CC1CCCC(C2CCCC(C(F)(F)F)C2)C1.
What is the InChIKey of 1-methyl-3-[3-(trifluoromethyl)cyclohexyl]cyclohexane?
The InChIKey is MLCKBMXPRIVORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3/c1-10-4-2-5-11(8-10)12-6-3-7-13(9-12)14(15,16)17/h10-13H,2-9H2,1H3.
What are the key properties of 1-methyl-3-[3-(trifluoromethyl)cyclohexyl]cyclohexane?
1-methyl-3-[3-(trifluoromethyl)cyclohexyl]cyclohexane has a molecular weight of 248.33 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(trifluoromethyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 154518401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).