1-(2,3-difluorophenyl)-2-methylheptan-2-ol

C14H20F2O — CID 80557812

IUPAC1-(2,3-difluorophenyl)-2-methylheptan-2-ol
SMILESCCCCCC(C)(O)Cc1cccc(F)c1F
InChIInChI=1S/C14H20F2O/c1-3-4-5-9-14(2,17)10-11-7-6-8-12(15)13(11)16/h6-8,17H,3-5,9-10H2,1-2H3
InChIKeyPYEIOQAXBAQUBL-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.84
Rot. Bonds6

About 1-(2,3-difluorophenyl)-2-methylheptan-2-ol

1-(2,3-difluorophenyl)-2-methylheptan-2-ol (PubChem CID 80557812) has the molecular formula C14H20F2O and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-2-methylheptan-2-ol.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-2-methylheptan-2-ol
PubChem CID80557812
Molecular FormulaC14H20F2O
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1-(2,3-difluorophenyl)-2-methylheptan-2-ol
SMILESCCCCCC(C)(O)Cc1cccc(F)c1F
InChIInChI=1S/C14H20F2O/c1-3-4-5-9-14(2,17)10-11-7-6-8-12(15)13(11)16/h6-8,17H,3-5,9-10H2,1-2H3
InChIKeyPYEIOQAXBAQUBL-UHFFFAOYSA-N
XLogP3.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-3-fluorophenyl)-2-methylheptan-2-ol
CID 112653134
1-(2-fluorophenyl)-2-methylhexan-2-ol
CID 114832673
2-(2,3-difluorophenyl)octan-2-ol
CID 114059370
1-(2,3-difluorophenyl)-4-(2-methoxyethylamino)-2-methylbutan-2-ol
CID 66003267
1-(2,2-dimethylbutyl)-2,3-difluorobenzene
CID 135277265
1-(2,3-difluorophenyl)-2,3-dimethylpentan-2-ol
CID 65146702
1-(2-fluorophenyl)-2-methyloctan-2-amine
CID 114833613
1-(2-fluorophenyl)-2-methyldecan-2-amine
CID 114833515
1-(2-chloro-3-fluorophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol
CID 116535931
2-(2-fluorophenyl)nonan-2-ol
CID 65144891
1-(2,3-difluorophenyl)-2-(2-fluorophenyl)butan-2-ol
CID 115996284
2-[(2,3-difluorophenyl)methyl]-2-ethylbutan-1-ol
CID 66058296

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-2-methylheptan-2-ol?
The IUPAC name of 1-(2,3-difluorophenyl)-2-methylheptan-2-ol (CID 80557812) is 1-(2,3-difluorophenyl)-2-methylheptan-2-ol.
What is the SMILES notation for 1-(2,3-difluorophenyl)-2-methylheptan-2-ol?
The canonical SMILES for 1-(2,3-difluorophenyl)-2-methylheptan-2-ol is CCCCCC(C)(O)Cc1cccc(F)c1F.
What is the InChIKey of 1-(2,3-difluorophenyl)-2-methylheptan-2-ol?
The InChIKey is PYEIOQAXBAQUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O/c1-3-4-5-9-14(2,17)10-11-7-6-8-12(15)13(11)16/h6-8,17H,3-5,9-10H2,1-2H3.
What are the key properties of 1-(2,3-difluorophenyl)-2-methylheptan-2-ol?
1-(2,3-difluorophenyl)-2-methylheptan-2-ol has a molecular weight of 242.31 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-2-methylheptan-2-ol is sourced from PubChem (CID 80557812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).