1-(3-bromo-2,6-difluorophenyl)-5-ethoxypentan-2-ol

C13H17BrF2O2 — CID 106274424

IUPAC1-(3-bromo-2,6-difluorophenyl)-5-ethoxypentan-2-ol
SMILESCCOCCCC(O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H17BrF2O2/c1-2-18-7-3-4-9(17)8-10-12(15)6-5-11(14)13(10)16/h5-6,9,17H,2-4,7-8H2,1H3
InChIKeyHTHXQJABQNNBTQ-UHFFFAOYSA-N
MW323.18 g/mol
LogP3.45
Rot. Bonds7

About 1-(3-bromo-2,6-difluorophenyl)-5-ethoxypentan-2-ol

1-(3-bromo-2,6-difluorophenyl)-5-ethoxypentan-2-ol (PubChem CID 106274424) has the molecular formula C13H17BrF2O2 and a molecular weight of 323.18 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-5-ethoxypentan-2-ol.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-5-ethoxypentan-2-ol
PubChem CID106274424
Molecular FormulaC13H17BrF2O2
Molecular Weight323.18 g/mol
Exact Mass322.04
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-5-ethoxypentan-2-ol
SMILESCCOCCCC(O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H17BrF2O2/c1-2-18-7-3-4-9(17)8-10-12(15)6-5-11(14)13(10)16/h5-6,9,17H,2-4,7-8H2,1H3
InChIKeyHTHXQJABQNNBTQ-UHFFFAOYSA-N
XLogP3.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-5-ethoxy-N-methylpentan-2-amine
CID 106273617
1-(3-bromo-2,6-difluorophenyl)-5-methoxy-4-methylpentan-2-ol
CID 106274511
1-(3-bromo-2,6-difluorophenyl)-4-(4-methylphenyl)butan-2-ol
CID 106274397
1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-ol
CID 106273651
1-(3-bromo-2,6-difluorophenyl)-4-propoxybutan-2-amine
CID 106274256
1-(3-bromo-2,6-difluorophenyl)-4-pyridin-2-ylbutan-2-ol
CID 106274491
1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol
CID 106265334
1-(3-bromo-2,6-difluorophenyl)-3-ethoxy-3-methylpentan-2-ol
CID 106266621
1-(3-bromo-2,6-difluorophenyl)octan-2-amine
CID 106274291
1-(3-bromo-2,6-difluorophenyl)-3-pyridin-4-ylpropan-2-ol
CID 106266424
1-(3-bromo-2,6-difluorophenyl)decan-2-amine
CID 106274012
1-(3-bromo-2,6-difluorophenyl)-3-(2,3-difluorophenyl)propan-2-ol
CID 106274453

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-5-ethoxypentan-2-ol?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-5-ethoxypentan-2-ol (CID 106274424) is 1-(3-bromo-2,6-difluorophenyl)-5-ethoxypentan-2-ol.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-5-ethoxypentan-2-ol?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-5-ethoxypentan-2-ol is CCOCCCC(O)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-5-ethoxypentan-2-ol?
The InChIKey is HTHXQJABQNNBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2O2/c1-2-18-7-3-4-9(17)8-10-12(15)6-5-11(14)13(10)16/h5-6,9,17H,2-4,7-8H2,1H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-5-ethoxypentan-2-ol?
1-(3-bromo-2,6-difluorophenyl)-5-ethoxypentan-2-ol has a molecular weight of 323.18 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-5-ethoxypentan-2-ol is sourced from PubChem (CID 106274424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).