5-[difluoro-(4-methylcyclohexyl)methoxy]-1,2,3-trifluorocyclohexane;methane;dihydrate

C15H29F5O3 — CID 161347958

IUPAC5-[difluoro-(4-methylcyclohexyl)methoxy]-1,2,3-trifluorocyclohexane;methane;dihydrate
SMILESC.CC1CCC(C(F)(F)OC2CC(F)C(F)C(F)C2)CC1.O.O
InChIInChI=1S/C14H21F5O.CH4.2H2O/c1-8-2-4-9(5-3-8)14(18,19)20-10-6-11(15)13(17)12(16)7-10;;;/h8-13H,2-7H2,1H3;1H4;2*1H2
InChIKeyMNBMOTSAVYMGFA-UHFFFAOYSA-N
MW352.38 g/mol
LogP3.59
Rot. Bonds3

About 5-[difluoro-(4-methylcyclohexyl)methoxy]-1,2,3-trifluorocyclohexane;methane;dihydrate

5-[difluoro-(4-methylcyclohexyl)methoxy]-1,2,3-trifluorocyclohexane;methane;dihydrate (PubChem CID 161347958) has the molecular formula C15H29F5O3 and a molecular weight of 352.38 g/mol. Its IUPAC name is 5-[difluoro-(4-methylcyclohexyl)methoxy]-1,2,3-trifluorocyclohexane;methane;dihydrate.

Molecular Properties

Compound Name5-[difluoro-(4-methylcyclohexyl)methoxy]-1,2,3-trifluorocyclohexane;methane;dihydrate
PubChem CID161347958
Molecular FormulaC15H29F5O3
Molecular Weight352.38 g/mol
Exact Mass352.20
IUPAC Name5-[difluoro-(4-methylcyclohexyl)methoxy]-1,2,3-trifluorocyclohexane;methane;dihydrate
SMILESC.CC1CCC(C(F)(F)OC2CC(F)C(F)C(F)C2)CC1.O.O
InChIInChI=1S/C14H21F5O.CH4.2H2O/c1-8-2-4-9(5-3-8)14(18,19)20-10-6-11(15)13(17)12(16)7-10;;;/h8-13H,2-7H2,1H3;1H4;2*1H2
InChIKeyMNBMOTSAVYMGFA-UHFFFAOYSA-N
XLogP3.59
TPSA72.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-[difluoro-(4-methylcyclohexyl)methoxy]-1,2,3-trifluorocyclohexane;methane;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-(4-methylcyclohexyl)methoxy]-1,2,3-trifluorocyclohexane;methane;dihydrate?
The IUPAC name of 5-[difluoro-(4-methylcyclohexyl)methoxy]-1,2,3-trifluorocyclohexane;methane;dihydrate (CID 161347958) is 5-[difluoro-(4-methylcyclohexyl)methoxy]-1,2,3-trifluorocyclohexane;methane;dihydrate.
What is the SMILES notation for 5-[difluoro-(4-methylcyclohexyl)methoxy]-1,2,3-trifluorocyclohexane;methane;dihydrate?
The canonical SMILES for 5-[difluoro-(4-methylcyclohexyl)methoxy]-1,2,3-trifluorocyclohexane;methane;dihydrate is C.CC1CCC(C(F)(F)OC2CC(F)C(F)C(F)C2)CC1.O.O.
What is the InChIKey of 5-[difluoro-(4-methylcyclohexyl)methoxy]-1,2,3-trifluorocyclohexane;methane;dihydrate?
The InChIKey is MNBMOTSAVYMGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F5O.CH4.2H2O/c1-8-2-4-9(5-3-8)14(18,19)20-10-6-11(15)13(17)12(16)7-10;;;/h8-13H,2-7H2,1H3;1H4;2*1H2.
What are the key properties of 5-[difluoro-(4-methylcyclohexyl)methoxy]-1,2,3-trifluorocyclohexane;methane;dihydrate?
5-[difluoro-(4-methylcyclohexyl)methoxy]-1,2,3-trifluorocyclohexane;methane;dihydrate has a molecular weight of 352.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-(4-methylcyclohexyl)methoxy]-1,2,3-trifluorocyclohexane;methane;dihydrate is sourced from PubChem (CID 161347958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).