1-heptan-4-yl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]cyclohexane

C21H37F3O — CID 57030806

IUPAC1-heptan-4-yl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]cyclohexane
SMILESCCCC(CCC)C1CCCCC1COC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C21H37F3O/c1-3-7-16(8-4-2)20-10-6-5-9-17(20)15-25-19-13-11-18(12-14-19)21(22,23)24/h16-20H,3-15H2,1-2H3
InChIKeyNFHMYSAFZXJPPM-UHFFFAOYSA-N
MW362.52 g/mol
LogP7.15
Rot. Bonds8

About 1-heptan-4-yl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]cyclohexane

1-heptan-4-yl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]cyclohexane (PubChem CID 57030806) has the molecular formula C21H37F3O and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-heptan-4-yl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]cyclohexane.

Molecular Properties

Compound Name1-heptan-4-yl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]cyclohexane
PubChem CID57030806
Molecular FormulaC21H37F3O
Molecular Weight362.52 g/mol
Exact Mass362.28
IUPAC Name1-heptan-4-yl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]cyclohexane
SMILESCCCC(CCC)C1CCCCC1COC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C21H37F3O/c1-3-7-16(8-4-2)20-10-6-5-9-17(20)15-25-19-13-11-18(12-14-19)21(22,23)24/h16-20H,3-15H2,1-2H3
InChIKeyNFHMYSAFZXJPPM-UHFFFAOYSA-N
XLogP7.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-heptan-4-yl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]cyclohexane 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 1-heptan-4-yl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]cyclohexane?
The IUPAC name of 1-heptan-4-yl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]cyclohexane (CID 57030806) is 1-heptan-4-yl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]cyclohexane.
What is the SMILES notation for 1-heptan-4-yl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]cyclohexane?
The canonical SMILES for 1-heptan-4-yl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]cyclohexane is CCCC(CCC)C1CCCCC1COC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-heptan-4-yl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]cyclohexane?
The InChIKey is NFHMYSAFZXJPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37F3O/c1-3-7-16(8-4-2)20-10-6-5-9-17(20)15-25-19-13-11-18(12-14-19)21(22,23)24/h16-20H,3-15H2,1-2H3.
What are the key properties of 1-heptan-4-yl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]cyclohexane?
1-heptan-4-yl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]cyclohexane has a molecular weight of 362.52 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-4-yl-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]cyclohexane is sourced from PubChem (CID 57030806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).