1-(3-bromo-5-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-ol

C12H14BrF3O2 — CID 103147832

IUPAC1-(3-bromo-5-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-ol
SMILESOC(CCOCC(F)F)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C12H14BrF3O2/c13-9-3-8(4-10(14)6-9)5-11(17)1-2-18-7-12(15)16/h3-4,6,11-12,17H,1-2,5,7H2
InChIKeyUQIKJDUIDCBYTF-UHFFFAOYSA-N
MW327.14 g/mol
LogP3.16
Rot. Bonds7

About 1-(3-bromo-5-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-ol

1-(3-bromo-5-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-ol (PubChem CID 103147832) has the molecular formula C12H14BrF3O2 and a molecular weight of 327.14 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-ol.

Molecular Properties

Compound Name1-(3-bromo-5-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-ol
PubChem CID103147832
Molecular FormulaC12H14BrF3O2
Molecular Weight327.14 g/mol
Exact Mass326.01
IUPAC Name1-(3-bromo-5-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-ol
SMILESOC(CCOCC(F)F)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C12H14BrF3O2/c13-9-3-8(4-10(14)6-9)5-11(17)1-2-18-7-12(15)16/h3-4,6,11-12,17H,1-2,5,7H2
InChIKeyUQIKJDUIDCBYTF-UHFFFAOYSA-N
XLogP3.16
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.14
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-5-fluorophenyl)-4-phenylbutan-2-ol
CID 79701342
1-(3-bromo-5-fluorophenyl)-3-(4-fluorophenyl)propan-2-ol
CID 79701664
2-(3-bromo-5-fluorophenyl)-1-(3,5-difluorophenyl)ethanol
CID 79703067
4-(2,2-difluoroethoxy)-1-(3,5-difluorophenyl)-N-ethylbutan-2-amine
CID 103149509
1-(4-bromo-2,6-difluorophenyl)-2-(3-bromo-5-fluorophenyl)ethanol
CID 115822678
1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propoxypropan-2-amine
CID 79709539
1-(3,5-difluorophenyl)-5-methoxypentan-2-ol
CID 115601584
1-(3-bromo-5-fluorophenyl)-3-ethylpentan-2-ol
CID 79703019
methyl 3-(3-bromo-5-fluorophenyl)-2-hydroxypropanoate
CID 79701348
1-(3-bromo-5-fluorophenyl)-3-(2,4-dichlorophenyl)propan-2-ol
CID 79701916
1-(3-bromophenyl)-4-ethoxybutan-2-ol
CID 62607821
1-(2,5-dibromophenyl)-3-(2,2-difluoroethoxy)propan-1-ol
CID 103210074

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-ol?
The IUPAC name of 1-(3-bromo-5-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-ol (CID 103147832) is 1-(3-bromo-5-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-ol.
What is the SMILES notation for 1-(3-bromo-5-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-ol?
The canonical SMILES for 1-(3-bromo-5-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-ol is OC(CCOCC(F)F)Cc1cc(F)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-ol?
The InChIKey is UQIKJDUIDCBYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O2/c13-9-3-8(4-10(14)6-9)5-11(17)1-2-18-7-12(15)16/h3-4,6,11-12,17H,1-2,5,7H2.
What are the key properties of 1-(3-bromo-5-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-ol?
1-(3-bromo-5-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-ol has a molecular weight of 327.14 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-ol is sourced from PubChem (CID 103147832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).