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

C12H18F2O — CID 163787551

IUPAC2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-methylpentan-1-ol
SMILESCC(C)CC(CO)C1=CC(F)CC(F)=C1
InChIInChI=1S/C12H18F2O/c1-8(2)3-10(7-15)9-4-11(13)6-12(14)5-9/h4-5,8,10-11,15H,3,6-7H2,1-2H3
InChIKeyMTVWIQSLQXBDIX-UHFFFAOYSA-N
MW216.27 g/mol
LogP3.16
Rot. Bonds4

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

2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-methylpentan-1-ol (PubChem CID 163787551) has the molecular formula C12H18F2O and a molecular weight of 216.27 g/mol. Its IUPAC name is 2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-methylpentan-1-ol
PubChem CID163787551
Molecular FormulaC12H18F2O
Molecular Weight216.27 g/mol
Exact Mass216.13
IUPAC Name2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-methylpentan-1-ol
SMILESCC(C)CC(CO)C1=CC(F)CC(F)=C1
InChIInChI=1S/C12H18F2O/c1-8(2)3-10(7-15)9-4-11(13)6-12(14)5-9/h4-5,8,10-11,15H,3,6-7H2,1-2H3
InChIKeyMTVWIQSLQXBDIX-UHFFFAOYSA-N
XLogP3.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

p-Mentha-1,4-dien-9-ol
CID 91752542
3,3,3-trifluoro-2-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-1-ol
CID 162418237
(4s,8r)-p-Mentha-1,5-dien-9-ol
CID 101540562
Methylene citronellol
CID 129670839
7-Methyl-3-(trifluoromethyl)oct-6-en-1-ol
CID 71725238
(5,6-Difluoro-4-methylcyclohex-3-en-1-yl)methanol
CID 68199909
(3,6-Difluorocyclohex-3-en-1-yl)methanol
CID 68199992
[(5R)-5,6-difluoro-4-methylcyclohex-3-en-1-yl]methanol
CID 68213320
[3-(Difluoromethyl)-6-fluorocyclohex-3-en-1-yl]methanol
CID 68213325
2-(3,5-Difluorocyclohexa-2,4-dien-1-yl)-6-fluoro-5-(methoxymethyl)-3-methylcyclohexa-1,3-diene
CID 70961052
1-(3,5-Difluoro-2,4-dimethylcyclohexa-1,5-dien-1-yl)propan-2-ol
CID 70970332
(2S)-1-(3,5-difluorocyclohexa-2,4-dien-1-yl)pentan-2-ol
CID 71163602

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-methylpentan-1-ol?
The IUPAC name of 2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-methylpentan-1-ol (CID 163787551) is 2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-methylpentan-1-ol.
What is the SMILES notation for 2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-methylpentan-1-ol?
The canonical SMILES for 2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-methylpentan-1-ol is CC(C)CC(CO)C1=CC(F)CC(F)=C1.
What is the InChIKey of 2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-methylpentan-1-ol?
The InChIKey is MTVWIQSLQXBDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O/c1-8(2)3-10(7-15)9-4-11(13)6-12(14)5-9/h4-5,8,10-11,15H,3,6-7H2,1-2H3.
What are the key properties of 2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-methylpentan-1-ol?
2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-methylpentan-1-ol has a molecular weight of 216.27 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-4-methylpentan-1-ol is sourced from PubChem (CID 163787551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).