2-(3,4-difluorophenyl)heptan-2-ol

C13H18F2O — CID 80557714

IUPAC2-(3,4-difluorophenyl)heptan-2-ol
SMILESCCCCCC(C)(O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2O/c1-3-4-5-8-13(2,16)10-6-7-11(14)12(15)9-10/h6-7,9,16H,3-5,8H2,1-2H3
InChIKeySPGUOXYMQADBBP-UHFFFAOYSA-N
MW228.28 g/mol
LogP3.75
Rot. Bonds5

About 2-(3,4-difluorophenyl)heptan-2-ol

2-(3,4-difluorophenyl)heptan-2-ol (PubChem CID 80557714) has the molecular formula C13H18F2O and a molecular weight of 228.28 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)heptan-2-ol.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)heptan-2-ol
PubChem CID80557714
Molecular FormulaC13H18F2O
Molecular Weight228.28 g/mol
Exact Mass228.13
IUPAC Name2-(3,4-difluorophenyl)heptan-2-ol
SMILESCCCCCC(C)(O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2O/c1-3-4-5-8-13(2,16)10-6-7-11(14)12(15)9-10/h6-7,9,16H,3-5,8H2,1-2H3
InChIKeySPGUOXYMQADBBP-UHFFFAOYSA-N
XLogP3.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 53.75
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

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4-(2-hydroxyheptan-2-yl)phenol
CID 83075318
2-(4-methylphenyl)octan-2-ol
CID 65144778
2-(3,4-diethoxyphenyl)heptan-2-ol
CID 80557836
2-(2,3-dihydro-1H-inden-5-yl)heptan-2-ol
CID 114194197
2-(3-bromophenyl)nonan-2-ol
CID 65144812
2-(4-chlorophenyl)pentan-2-ol
CID 23555553
2-(2-fluorophenyl)nonan-2-ol
CID 65144891
2-quinolin-6-ylheptan-2-ol
CID 81215851
ethyl (3S)-3-(3,4-difluorophenyl)-3-hydroxybutanoate
CID 94425144
2-(3,4-difluorophenyl)-1-(2-fluorophenyl)propan-2-ol
CID 114832741

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)heptan-2-ol?
The IUPAC name of 2-(3,4-difluorophenyl)heptan-2-ol (CID 80557714) is 2-(3,4-difluorophenyl)heptan-2-ol.
What is the SMILES notation for 2-(3,4-difluorophenyl)heptan-2-ol?
The canonical SMILES for 2-(3,4-difluorophenyl)heptan-2-ol is CCCCCC(C)(O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)heptan-2-ol?
The InChIKey is SPGUOXYMQADBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O/c1-3-4-5-8-13(2,16)10-6-7-11(14)12(15)9-10/h6-7,9,16H,3-5,8H2,1-2H3.
What are the key properties of 2-(3,4-difluorophenyl)heptan-2-ol?
2-(3,4-difluorophenyl)heptan-2-ol has a molecular weight of 228.28 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)heptan-2-ol is sourced from PubChem (CID 80557714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).