2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethanol;ethane

C17H16ClF5O2 — CID 145108455

IUPAC2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethanol;ethane
SMILESCC.OCCc1cc(F)c(Oc2ccc(Cl)c(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C15H10ClF5O2.C2H6/c16-11-2-1-9(7-10(11)15(19,20)21)23-14-12(17)5-8(3-4-22)6-13(14)18;1-2/h1-2,5-7,22H,3-4H2;1-2H3
InChIKeyBOKBTCNDODVLBR-UHFFFAOYSA-N
MW382.76 g/mol
LogP5.99
Rot. Bonds4

About 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethanol;ethane

2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethanol;ethane (PubChem CID 145108455) has the molecular formula C17H16ClF5O2 and a molecular weight of 382.76 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethanol;ethane.

Molecular Properties

Compound Name2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethanol;ethane
PubChem CID145108455
Molecular FormulaC17H16ClF5O2
Molecular Weight382.76 g/mol
Exact Mass382.08
IUPAC Name2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethanol;ethane
SMILESCC.OCCc1cc(F)c(Oc2ccc(Cl)c(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C15H10ClF5O2.C2H6/c16-11-2-1-9(7-10(11)15(19,20)21)23-14-12(17)5-8(3-4-22)6-13(14)18;1-2/h1-2,5-7,22H,3-4H2;1-2H3
InChIKeyBOKBTCNDODVLBR-UHFFFAOYSA-N
XLogP5.99
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.76
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanol
CID 66825529
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-5-ethyl-1-methylpyrimidin-4-one
CID 86666243
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-propylphenyl]ethanol
CID 162591563
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine
CID 86666229
[3-fluoro-5-methyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methanol
CID 145108438
4-[4-(bromomethyl)phenoxy]-1-chloro-2-(trifluoromethyl)benzene
CID 67775976
[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenyl]methanol
CID 122695284
7-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine
CID 122695323
1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine
CID 67776010
1,3-difluoro-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-(nitrosomethyl)benzene
CID 167046272
2-[4-(3-chloro-4-fluorophenoxy)phenyl]ethanol
CID 71236598
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(3,3-difluoropyrrolidin-1-yl)-1-methylpyrimidin-2-one
CID 121448462

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethanol;ethane?
The IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethanol;ethane (CID 145108455) is 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethanol;ethane.
What is the SMILES notation for 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethanol;ethane?
The canonical SMILES for 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethanol;ethane is CC.OCCc1cc(F)c(Oc2ccc(Cl)c(C(F)(F)F)c2)c(F)c1.
What is the InChIKey of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethanol;ethane?
The InChIKey is BOKBTCNDODVLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF5O2.C2H6/c16-11-2-1-9(7-10(11)15(19,20)21)23-14-12(17)5-8(3-4-22)6-13(14)18;1-2/h1-2,5-7,22H,3-4H2;1-2H3.
What are the key properties of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethanol;ethane?
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethanol;ethane has a molecular weight of 382.76 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethanol;ethane is sourced from PubChem (CID 145108455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).