2-[[(1S)-3,4-difluoro-6-methylcycloheptyl]methyl]prop-2-en-1-ol

C12H20F2O — CID 155421203

IUPAC2-[[(1S)-3,4-difluoro-6-methylcycloheptyl]methyl]prop-2-en-1-ol
SMILESC=C(CO)C[C@@H]1CC(C)CC(F)C(F)C1
InChIInChI=1S/C12H20F2O/c1-8-3-10(4-9(2)7-15)6-12(14)11(13)5-8/h8,10-12,15H,2-7H2,1H3/t8?,10-,11?,12?/m0/s1
InChIKeyFQHRRNRJEHGGHT-BDFGHPCWSA-N
MW218.29 g/mol
LogP3.04
Rot. Bonds3

About 2-[[(1S)-3,4-difluoro-6-methylcycloheptyl]methyl]prop-2-en-1-ol

2-[[(1S)-3,4-difluoro-6-methylcycloheptyl]methyl]prop-2-en-1-ol (PubChem CID 155421203) has the molecular formula C12H20F2O and a molecular weight of 218.29 g/mol. Its IUPAC name is 2-[[(1S)-3,4-difluoro-6-methylcycloheptyl]methyl]prop-2-en-1-ol.

Molecular Properties

Compound Name2-[[(1S)-3,4-difluoro-6-methylcycloheptyl]methyl]prop-2-en-1-ol
PubChem CID155421203
Molecular FormulaC12H20F2O
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name2-[[(1S)-3,4-difluoro-6-methylcycloheptyl]methyl]prop-2-en-1-ol
SMILESC=C(CO)C[C@@H]1CC(C)CC(F)C(F)C1
InChIInChI=1S/C12H20F2O/c1-8-3-10(4-9(2)7-15)6-12(14)11(13)5-8/h8,10-12,15H,2-7H2,1H3/t8?,10-,11?,12?/m0/s1
InChIKeyFQHRRNRJEHGGHT-BDFGHPCWSA-N
XLogP3.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,7-Dimethyl-7-octen-1-ol
CID 543323
Rhodinol
CID 81263
4,8-Dimethylnon-8-en-1-ol
CID 21641193
(1S)-2-(5-methoxy-3-methylidenepentyl)-7-methylidenecycloheptan-1-ol
CID 393400
3,7-Dimethyl-2-methyleneoctan-1-ol
CID 3023988
(2R,4S,5S)-5-(fluoromethyl)-2,4,8-trimethylnon-8-en-1-ol
CID 137502923
3,4-Difluoro-5-methyl-6-methylidenedecan-2-ol
CID 142602407
6,6-Difluoro-7-methyl-4-methylidenedecan-1-ol
CID 174247984
4-Ethenylidene-3-ethyl-8-fluorooctan-1-ol
CID 174869163
(2S,4R,6S)-2,4,6,8-tetramethylnon-8-en-1-ol
CID 24851560
3-(2-Methylidenecycloheptyl)propan-1-ol
CID 121218321
1-(4,4-Difluorocyclohexyl)-2-methylprop-2-en-1-ol
CID 105110484

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-3,4-difluoro-6-methylcycloheptyl]methyl]prop-2-en-1-ol?
The IUPAC name of 2-[[(1S)-3,4-difluoro-6-methylcycloheptyl]methyl]prop-2-en-1-ol (CID 155421203) is 2-[[(1S)-3,4-difluoro-6-methylcycloheptyl]methyl]prop-2-en-1-ol.
What is the SMILES notation for 2-[[(1S)-3,4-difluoro-6-methylcycloheptyl]methyl]prop-2-en-1-ol?
The canonical SMILES for 2-[[(1S)-3,4-difluoro-6-methylcycloheptyl]methyl]prop-2-en-1-ol is C=C(CO)C[C@@H]1CC(C)CC(F)C(F)C1.
What is the InChIKey of 2-[[(1S)-3,4-difluoro-6-methylcycloheptyl]methyl]prop-2-en-1-ol?
The InChIKey is FQHRRNRJEHGGHT-BDFGHPCWSA-N. The full InChI is InChI=1S/C12H20F2O/c1-8-3-10(4-9(2)7-15)6-12(14)11(13)5-8/h8,10-12,15H,2-7H2,1H3/t8?,10-,11?,12?/m0/s1.
What are the key properties of 2-[[(1S)-3,4-difluoro-6-methylcycloheptyl]methyl]prop-2-en-1-ol?
2-[[(1S)-3,4-difluoro-6-methylcycloheptyl]methyl]prop-2-en-1-ol has a molecular weight of 218.29 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-3,4-difluoro-6-methylcycloheptyl]methyl]prop-2-en-1-ol is sourced from PubChem (CID 155421203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).