3-(1,1-difluoro-2,2-dimethylpentyl)-4-(2,2-dimethylhexyl)-2,2,3-trifluorooxane

C20H35F5O — CID 155181977

IUPAC3-(1,1-difluoro-2,2-dimethylpentyl)-4-(2,2-dimethylhexyl)-2,2,3-trifluorooxane
SMILESCCCCC(C)(C)CC1CCOC(F)(F)C1(F)C(F)(F)C(C)(C)CCC
InChIInChI=1S/C20H35F5O/c1-7-9-12-16(3,4)14-15-10-13-26-20(24,25)18(15,21)19(22,23)17(5,6)11-8-2/h15H,7-14H2,1-6H3
InChIKeyCOOLPXYIOVRWPC-UHFFFAOYSA-N
MW386.49 g/mol
LogP7.39
Rot. Bonds9

About 3-(1,1-difluoro-2,2-dimethylpentyl)-4-(2,2-dimethylhexyl)-2,2,3-trifluorooxane

3-(1,1-difluoro-2,2-dimethylpentyl)-4-(2,2-dimethylhexyl)-2,2,3-trifluorooxane (PubChem CID 155181977) has the molecular formula C20H35F5O and a molecular weight of 386.49 g/mol. Its IUPAC name is 3-(1,1-difluoro-2,2-dimethylpentyl)-4-(2,2-dimethylhexyl)-2,2,3-trifluorooxane.

Molecular Properties

Compound Name3-(1,1-difluoro-2,2-dimethylpentyl)-4-(2,2-dimethylhexyl)-2,2,3-trifluorooxane
PubChem CID155181977
Molecular FormulaC20H35F5O
Molecular Weight386.49 g/mol
Exact Mass386.26
IUPAC Name3-(1,1-difluoro-2,2-dimethylpentyl)-4-(2,2-dimethylhexyl)-2,2,3-trifluorooxane
SMILESCCCCC(C)(C)CC1CCOC(F)(F)C1(F)C(F)(F)C(C)(C)CCC
InChIInChI=1S/C20H35F5O/c1-7-9-12-16(3,4)14-15-10-13-26-20(24,25)18(15,21)19(22,23)17(5,6)11-8-2/h15H,7-14H2,1-6H3
InChIKeyCOOLPXYIOVRWPC-UHFFFAOYSA-N
XLogP7.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoro-2,2-dimethylpentyl)-4-(2,2-dimethylhexyl)-2,2,3-trifluorooxane?
The IUPAC name of 3-(1,1-difluoro-2,2-dimethylpentyl)-4-(2,2-dimethylhexyl)-2,2,3-trifluorooxane (CID 155181977) is 3-(1,1-difluoro-2,2-dimethylpentyl)-4-(2,2-dimethylhexyl)-2,2,3-trifluorooxane.
What is the SMILES notation for 3-(1,1-difluoro-2,2-dimethylpentyl)-4-(2,2-dimethylhexyl)-2,2,3-trifluorooxane?
The canonical SMILES for 3-(1,1-difluoro-2,2-dimethylpentyl)-4-(2,2-dimethylhexyl)-2,2,3-trifluorooxane is CCCCC(C)(C)CC1CCOC(F)(F)C1(F)C(F)(F)C(C)(C)CCC.
What is the InChIKey of 3-(1,1-difluoro-2,2-dimethylpentyl)-4-(2,2-dimethylhexyl)-2,2,3-trifluorooxane?
The InChIKey is COOLPXYIOVRWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35F5O/c1-7-9-12-16(3,4)14-15-10-13-26-20(24,25)18(15,21)19(22,23)17(5,6)11-8-2/h15H,7-14H2,1-6H3.
What are the key properties of 3-(1,1-difluoro-2,2-dimethylpentyl)-4-(2,2-dimethylhexyl)-2,2,3-trifluorooxane?
3-(1,1-difluoro-2,2-dimethylpentyl)-4-(2,2-dimethylhexyl)-2,2,3-trifluorooxane has a molecular weight of 386.49 g/mol, XLogP of 7.39, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoro-2,2-dimethylpentyl)-4-(2,2-dimethylhexyl)-2,2,3-trifluorooxane is sourced from PubChem (CID 155181977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).