1-(5-bromo-2-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol

C13H15BrF4O3 — CID 103473973

IUPAC1-(5-bromo-2-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol
SMILESCOc1ccc(Br)cc1CC(O)COCC(F)(F)C(F)F
InChIInChI=1S/C13H15BrF4O3/c1-20-11-3-2-9(14)4-8(11)5-10(19)6-21-7-13(17,18)12(15)16/h2-4,10,12,19H,5-7H2,1H3
InChIKeyVRBFLEDHVSOZJI-UHFFFAOYSA-N
MW375.16 g/mol
LogP3.28
Rot. Bonds8

About 1-(5-bromo-2-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol

1-(5-bromo-2-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol (PubChem CID 103473973) has the molecular formula C13H15BrF4O3 and a molecular weight of 375.16 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol
PubChem CID103473973
Molecular FormulaC13H15BrF4O3
Molecular Weight375.16 g/mol
Exact Mass374.01
IUPAC Name1-(5-bromo-2-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol
SMILESCOc1ccc(Br)cc1CC(O)COCC(F)(F)C(F)F
InChIInChI=1S/C13H15BrF4O3/c1-20-11-3-2-9(14)4-8(11)5-10(19)6-21-7-13(17,18)12(15)16/h2-4,10,12,19H,5-7H2,1H3
InChIKeyVRBFLEDHVSOZJI-UHFFFAOYSA-N
XLogP3.28
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.16
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol
CID 103474152
1-(2-bromo-4-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol
CID 103474046
4-bromo-2-(2,2-difluoroethoxymethyl)-1-methoxybenzene
CID 82006552
1-(5-bromo-2-methoxyphenyl)-4-(2-methoxyethoxy)butan-2-ol
CID 102927579
1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-ol
CID 113291156
4-bromo-2-(3-chloro-2-methylpropyl)-1-methoxybenzene
CID 66033395
1-(2-chloro-4-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol
CID 103473957
1-(5-bromo-2-methoxyphenyl)undecan-2-ol
CID 115779222
1-(5-bromo-2-methoxyphenyl)-3-(2-chloro-4-fluorophenyl)propan-2-ol
CID 63035597
1-(5-bromo-2-methoxyphenyl)-4-cyclopentylbutan-2-ol
CID 115779341
1,2-bis(5-bromo-2-methoxyphenyl)ethanol
CID 63895550
1-(5-bromo-2-methoxyphenyl)-3-cyclobutylpropan-2-ol
CID 103169906

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol (CID 103473973) is 1-(5-bromo-2-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol is COc1ccc(Br)cc1CC(O)COCC(F)(F)C(F)F.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol?
The InChIKey is VRBFLEDHVSOZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF4O3/c1-20-11-3-2-9(14)4-8(11)5-10(19)6-21-7-13(17,18)12(15)16/h2-4,10,12,19H,5-7H2,1H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol?
1-(5-bromo-2-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol has a molecular weight of 375.16 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol is sourced from PubChem (CID 103473973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).