4-(3-bromo-2,6-difluorophenyl)heptan-4-ol

C13H17BrF2O — CID 106941520

IUPAC4-(3-bromo-2,6-difluorophenyl)heptan-4-ol
SMILESCCCC(O)(CCC)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H17BrF2O/c1-3-7-13(17,8-4-2)11-10(15)6-5-9(14)12(11)16/h5-6,17H,3-4,7-8H2,1-2H3
InChIKeyIKZWYZQQWQNBGQ-UHFFFAOYSA-N
MW307.18 g/mol
LogP4.52
Rot. Bonds5

About 4-(3-bromo-2,6-difluorophenyl)heptan-4-ol

4-(3-bromo-2,6-difluorophenyl)heptan-4-ol (PubChem CID 106941520) has the molecular formula C13H17BrF2O and a molecular weight of 307.18 g/mol. Its IUPAC name is 4-(3-bromo-2,6-difluorophenyl)heptan-4-ol.

Molecular Properties

Compound Name4-(3-bromo-2,6-difluorophenyl)heptan-4-ol
PubChem CID106941520
Molecular FormulaC13H17BrF2O
Molecular Weight307.18 g/mol
Exact Mass306.04
IUPAC Name4-(3-bromo-2,6-difluorophenyl)heptan-4-ol
SMILESCCCC(O)(CCC)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H17BrF2O/c1-3-7-13(17,8-4-2)11-10(15)6-5-9(14)12(11)16/h5-6,17H,3-4,7-8H2,1-2H3
InChIKeyIKZWYZQQWQNBGQ-UHFFFAOYSA-N
XLogP4.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,6-difluorophenyl)heptan-4-ol
CID 114865715
2-(3-bromo-2,6-difluorophenyl)-1-(ethylamino)propan-2-ol
CID 106943818
3-[(3-bromo-2,6-difluorophenyl)methyl]pentan-3-ol
CID 106265112
2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propylpropane-1,3-diol
CID 106273886
1-(3-bromo-2,6-difluorophenyl)-1-(4-fluorophenyl)ethanol
CID 106941187
3-amino-2-(3-bromo-2,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol
CID 106943453
2-amino-1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-1-one
CID 106944004
3-(3-bromo-2,6-difluorophenyl)-2-methylpentan-3-amine
CID 106941584
1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-2-amine
CID 106273555
2-(3-bromo-2,6-difluorophenyl)-3-methylpentan-2-amine
CID 106941583
2-(3-bromo-2-fluorophenyl)pentan-2-ol
CID 106644500
4-(2,5-difluorophenyl)heptan-4-ol
CID 114866152

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2,6-difluorophenyl)heptan-4-ol?
The IUPAC name of 4-(3-bromo-2,6-difluorophenyl)heptan-4-ol (CID 106941520) is 4-(3-bromo-2,6-difluorophenyl)heptan-4-ol.
What is the SMILES notation for 4-(3-bromo-2,6-difluorophenyl)heptan-4-ol?
The canonical SMILES for 4-(3-bromo-2,6-difluorophenyl)heptan-4-ol is CCCC(O)(CCC)c1c(F)ccc(Br)c1F.
What is the InChIKey of 4-(3-bromo-2,6-difluorophenyl)heptan-4-ol?
The InChIKey is IKZWYZQQWQNBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2O/c1-3-7-13(17,8-4-2)11-10(15)6-5-9(14)12(11)16/h5-6,17H,3-4,7-8H2,1-2H3.
What are the key properties of 4-(3-bromo-2,6-difluorophenyl)heptan-4-ol?
4-(3-bromo-2,6-difluorophenyl)heptan-4-ol has a molecular weight of 307.18 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2,6-difluorophenyl)heptan-4-ol is sourced from PubChem (CID 106941520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).