5-[1-(3,4-difluorophenyl)-3,3-difluorobutan-2-yl]-2-methyloxane

C16H20F4O — CID 123657506

IUPAC5-[1-(3,4-difluorophenyl)-3,3-difluorobutan-2-yl]-2-methyloxane
SMILESCC1CCC(C(Cc2ccc(F)c(F)c2)C(C)(F)F)CO1
InChIInChI=1S/C16H20F4O/c1-10-3-5-12(9-21-10)13(16(2,19)20)7-11-4-6-14(17)15(18)8-11/h4,6,8,10,12-13H,3,5,7,9H2,1-2H3
InChIKeyFVPCWTALRWJURJ-UHFFFAOYSA-N
MW304.33 g/mol
LogP4.59
Rot. Bonds4

About 5-[1-(3,4-difluorophenyl)-3,3-difluorobutan-2-yl]-2-methyloxane

5-[1-(3,4-difluorophenyl)-3,3-difluorobutan-2-yl]-2-methyloxane (PubChem CID 123657506) has the molecular formula C16H20F4O and a molecular weight of 304.33 g/mol. Its IUPAC name is 5-[1-(3,4-difluorophenyl)-3,3-difluorobutan-2-yl]-2-methyloxane.

Molecular Properties

Compound Name5-[1-(3,4-difluorophenyl)-3,3-difluorobutan-2-yl]-2-methyloxane
PubChem CID123657506
Molecular FormulaC16H20F4O
Molecular Weight304.33 g/mol
Exact Mass304.15
IUPAC Name5-[1-(3,4-difluorophenyl)-3,3-difluorobutan-2-yl]-2-methyloxane
SMILESCC1CCC(C(Cc2ccc(F)c(F)c2)C(C)(F)F)CO1
InChIInChI=1S/C16H20F4O/c1-10-3-5-12(9-21-10)13(16(2,19)20)7-11-4-6-14(17)15(18)8-11/h4,6,8,10,12-13H,3,5,7,9H2,1-2H3
InChIKeyFVPCWTALRWJURJ-UHFFFAOYSA-N
XLogP4.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3,4-difluorophenyl)-1-(5-methyloxolan-3-yl)ethanol
CID 114822937
3-cyclopropyl-1-(3,4-difluorophenyl)butan-2-amine
CID 83155125
2-(3,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)ethanol
CID 115806040
[2-(3,4-difluorophenyl)-1-(3-methylcyclopentyl)ethyl]hydrazine
CID 105233269
2-(3,4-difluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine
CID 115875400
2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine
CID 115819109
2-(3,4-difluorophenyl)-1-(3-methylcyclohexyl)ethanol
CID 82920862
1-(3,4-difluorophenyl)-3-methylbutane-2,3-diol
CID 103448967
2-(4-chloro-3-fluorophenyl)-N-ethyl-1-(5-methyloxolan-3-yl)ethanamine
CID 107892140
1-(3,4-difluorophenyl)-3-(thian-4-yl)propan-2-amine
CID 105175997
2-(3,4-difluorophenyl)-1-(3,5-dimethylcyclohexyl)-N-methylethanamine
CID 104988926
2-(3,4-difluorophenyl)-1-(4-propan-2-ylcyclohexyl)ethanone
CID 82920497

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-difluorophenyl)-3,3-difluorobutan-2-yl]-2-methyloxane?
The IUPAC name of 5-[1-(3,4-difluorophenyl)-3,3-difluorobutan-2-yl]-2-methyloxane (CID 123657506) is 5-[1-(3,4-difluorophenyl)-3,3-difluorobutan-2-yl]-2-methyloxane.
What is the SMILES notation for 5-[1-(3,4-difluorophenyl)-3,3-difluorobutan-2-yl]-2-methyloxane?
The canonical SMILES for 5-[1-(3,4-difluorophenyl)-3,3-difluorobutan-2-yl]-2-methyloxane is CC1CCC(C(Cc2ccc(F)c(F)c2)C(C)(F)F)CO1.
What is the InChIKey of 5-[1-(3,4-difluorophenyl)-3,3-difluorobutan-2-yl]-2-methyloxane?
The InChIKey is FVPCWTALRWJURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F4O/c1-10-3-5-12(9-21-10)13(16(2,19)20)7-11-4-6-14(17)15(18)8-11/h4,6,8,10,12-13H,3,5,7,9H2,1-2H3.
What are the key properties of 5-[1-(3,4-difluorophenyl)-3,3-difluorobutan-2-yl]-2-methyloxane?
5-[1-(3,4-difluorophenyl)-3,3-difluorobutan-2-yl]-2-methyloxane has a molecular weight of 304.33 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-difluorophenyl)-3,3-difluorobutan-2-yl]-2-methyloxane is sourced from PubChem (CID 123657506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).