2,3-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutan-2-ol

C16H10Cl2F6O — CID 160769691

IUPAC2,3-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutan-2-ol
SMILESOC(c1ccc(Cl)cc1)(C(c1ccc(Cl)cc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H10Cl2F6O/c17-11-5-1-9(2-6-11)13(15(19,20)21)14(25,16(22,23)24)10-3-7-12(18)8-4-10/h1-8,13,25H
InChIKeyVLWJXBSPLLSEFQ-UHFFFAOYSA-N
MW403.15 g/mol
LogP6.09
Rot. Bonds3

About 2,3-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutan-2-ol

2,3-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutan-2-ol (PubChem CID 160769691) has the molecular formula C16H10Cl2F6O and a molecular weight of 403.15 g/mol. Its IUPAC name is 2,3-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutan-2-ol.

Molecular Properties

Compound Name2,3-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutan-2-ol
PubChem CID160769691
Molecular FormulaC16H10Cl2F6O
Molecular Weight403.15 g/mol
Exact Mass402.00
IUPAC Name2,3-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutan-2-ol
SMILESOC(c1ccc(Cl)cc1)(C(c1ccc(Cl)cc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H10Cl2F6O/c17-11-5-1-9(2-6-11)13(15(19,20)21)14(25,16(22,23)24)10-3-7-12(18)8-4-10/h1-8,13,25H
InChIKeyVLWJXBSPLLSEFQ-UHFFFAOYSA-N
XLogP6.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.15
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-(4-chlorophenyl)-1,1,2,3,3,3-hexafluoropropan-1-ol
CID 95474245
(1S)-1-(4-chlorophenyl)-1-fluoroethanol
CID 175477652
4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol
CID 157443739
3-amino-2-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 47002646
(2R,3R)-3-amino-3-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 131607985
chloromethane;1-chloro-4-(trifluoromethyl)benzene
CID 162019017
1-(4-chlorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine
CID 103309498
2-(4-butan-2-ylphenyl)-1,1,1,3,3-pentafluoropropan-2-ol
CID 20756244
(4-chlorophenyl)-fluoromethanol
CID 174952192
1-(4-chlorophenyl)-2,2,3,3-tetrafluoropropan-1-ol
CID 54771882
2-chloro-1-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 88827170
1-chloro-4-[1-chloro-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzene
CID 79433390

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutan-2-ol?
The IUPAC name of 2,3-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutan-2-ol (CID 160769691) is 2,3-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutan-2-ol.
What is the SMILES notation for 2,3-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutan-2-ol?
The canonical SMILES for 2,3-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutan-2-ol is OC(c1ccc(Cl)cc1)(C(c1ccc(Cl)cc1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,3-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutan-2-ol?
The InChIKey is VLWJXBSPLLSEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F6O/c17-11-5-1-9(2-6-11)13(15(19,20)21)14(25,16(22,23)24)10-3-7-12(18)8-4-10/h1-8,13,25H.
What are the key properties of 2,3-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutan-2-ol?
2,3-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutan-2-ol has a molecular weight of 403.15 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-chlorophenyl)-1,1,1,4,4,4-hexafluorobutan-2-ol is sourced from PubChem (CID 160769691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).