(2S)-1-cyclohexa-2,4-dien-1-yl-1,1-difluoropentan-2-ol

C11H16F2O — CID 71163756

IUPAC(2S)-1-cyclohexa-2,4-dien-1-yl-1,1-difluoropentan-2-ol
SMILESCCC[C@H](O)C(F)(F)C1C=CC=CC1
InChIInChI=1S/C11H16F2O/c1-2-6-10(14)11(12,13)9-7-4-3-5-8-9/h3-5,7,9-10,14H,2,6,8H2,1H3/t9?,10-/m0/s1
InChIKeyCJYMIDXHZOAYTH-AXDSSHIGSA-N
MW202.24 g/mol
LogP2.91
Rot. Bonds4

About (2S)-1-cyclohexa-2,4-dien-1-yl-1,1-difluoropentan-2-ol

(2S)-1-cyclohexa-2,4-dien-1-yl-1,1-difluoropentan-2-ol (PubChem CID 71163756) has the molecular formula C11H16F2O and a molecular weight of 202.24 g/mol. Its IUPAC name is (2S)-1-cyclohexa-2,4-dien-1-yl-1,1-difluoropentan-2-ol.

Molecular Properties

Compound Name(2S)-1-cyclohexa-2,4-dien-1-yl-1,1-difluoropentan-2-ol
PubChem CID71163756
Molecular FormulaC11H16F2O
Molecular Weight202.24 g/mol
Exact Mass202.12
IUPAC Name(2S)-1-cyclohexa-2,4-dien-1-yl-1,1-difluoropentan-2-ol
SMILESCCC[C@H](O)C(F)(F)C1C=CC=CC1
InChIInChI=1S/C11H16F2O/c1-2-6-10(14)11(12,13)9-7-4-3-5-8-9/h3-5,7,9-10,14H,2,6,8H2,1H3/t9?,10-/m0/s1
InChIKeyCJYMIDXHZOAYTH-AXDSSHIGSA-N
XLogP2.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-cyclohexa-2,4-dien-1-yl-1,1-difluoropentan-2-ol?
The IUPAC name of (2S)-1-cyclohexa-2,4-dien-1-yl-1,1-difluoropentan-2-ol (CID 71163756) is (2S)-1-cyclohexa-2,4-dien-1-yl-1,1-difluoropentan-2-ol.
What is the SMILES notation for (2S)-1-cyclohexa-2,4-dien-1-yl-1,1-difluoropentan-2-ol?
The canonical SMILES for (2S)-1-cyclohexa-2,4-dien-1-yl-1,1-difluoropentan-2-ol is CCC[C@H](O)C(F)(F)C1C=CC=CC1.
What is the InChIKey of (2S)-1-cyclohexa-2,4-dien-1-yl-1,1-difluoropentan-2-ol?
The InChIKey is CJYMIDXHZOAYTH-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H16F2O/c1-2-6-10(14)11(12,13)9-7-4-3-5-8-9/h3-5,7,9-10,14H,2,6,8H2,1H3/t9?,10-/m0/s1.
What are the key properties of (2S)-1-cyclohexa-2,4-dien-1-yl-1,1-difluoropentan-2-ol?
(2S)-1-cyclohexa-2,4-dien-1-yl-1,1-difluoropentan-2-ol has a molecular weight of 202.24 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-cyclohexa-2,4-dien-1-yl-1,1-difluoropentan-2-ol is sourced from PubChem (CID 71163756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).