(2S)-1-(3,5-difluorocyclohexa-2,4-dien-1-yl)pentan-2-ol

C11H16F2O — CID 71163602

IUPAC(2S)-1-(3,5-difluorocyclohexa-2,4-dien-1-yl)pentan-2-ol
SMILESCCC[C@H](O)CC1C=C(F)C=C(F)C1
InChIInChI=1S/C11H16F2O/c1-2-3-11(14)6-8-4-9(12)7-10(13)5-8/h4,7-8,11,14H,2-3,5-6H2,1H3/t8?,11-/m0/s1
InChIKeyQGUJXMXDIXFFJU-LYNSQETBSA-N
MW202.24 g/mol
LogP3.26
Rot. Bonds4

About (2S)-1-(3,5-difluorocyclohexa-2,4-dien-1-yl)pentan-2-ol

(2S)-1-(3,5-difluorocyclohexa-2,4-dien-1-yl)pentan-2-ol (PubChem CID 71163602) has the molecular formula C11H16F2O and a molecular weight of 202.24 g/mol. Its IUPAC name is (2S)-1-(3,5-difluorocyclohexa-2,4-dien-1-yl)pentan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3,5-difluorocyclohexa-2,4-dien-1-yl)pentan-2-ol
PubChem CID71163602
Molecular FormulaC11H16F2O
Molecular Weight202.24 g/mol
Exact Mass202.12
IUPAC Name(2S)-1-(3,5-difluorocyclohexa-2,4-dien-1-yl)pentan-2-ol
SMILESCCC[C@H](O)CC1C=C(F)C=C(F)C1
InChIInChI=1S/C11H16F2O/c1-2-3-11(14)6-8-4-9(12)7-10(13)5-8/h4,7-8,11,14H,2-3,5-6H2,1H3/t8?,11-/m0/s1
InChIKeyQGUJXMXDIXFFJU-LYNSQETBSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,5-difluorocyclohexa-2,4-dien-1-yl)pentan-2-ol?
The IUPAC name of (2S)-1-(3,5-difluorocyclohexa-2,4-dien-1-yl)pentan-2-ol (CID 71163602) is (2S)-1-(3,5-difluorocyclohexa-2,4-dien-1-yl)pentan-2-ol.
What is the SMILES notation for (2S)-1-(3,5-difluorocyclohexa-2,4-dien-1-yl)pentan-2-ol?
The canonical SMILES for (2S)-1-(3,5-difluorocyclohexa-2,4-dien-1-yl)pentan-2-ol is CCC[C@H](O)CC1C=C(F)C=C(F)C1.
What is the InChIKey of (2S)-1-(3,5-difluorocyclohexa-2,4-dien-1-yl)pentan-2-ol?
The InChIKey is QGUJXMXDIXFFJU-LYNSQETBSA-N. The full InChI is InChI=1S/C11H16F2O/c1-2-3-11(14)6-8-4-9(12)7-10(13)5-8/h4,7-8,11,14H,2-3,5-6H2,1H3/t8?,11-/m0/s1.
What are the key properties of (2S)-1-(3,5-difluorocyclohexa-2,4-dien-1-yl)pentan-2-ol?
(2S)-1-(3,5-difluorocyclohexa-2,4-dien-1-yl)pentan-2-ol has a molecular weight of 202.24 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,5-difluorocyclohexa-2,4-dien-1-yl)pentan-2-ol is sourced from PubChem (CID 71163602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).