3-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-ol

C9H7BrF4O — CID 117117683

IUPAC3-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-ol
SMILESOCCCc1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C9H7BrF4O/c10-5-8(13)6(11)4(2-1-3-15)7(12)9(5)14/h15H,1-3H2
InChIKeyLHJBZCDRTQAKTN-UHFFFAOYSA-N
MW287.05 g/mol
LogP2.93
Rot. Bonds3

About 3-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-ol

3-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-ol (PubChem CID 117117683) has the molecular formula C9H7BrF4O and a molecular weight of 287.05 g/mol. Its IUPAC name is 3-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-ol.

Molecular Properties

Compound Name3-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-ol
PubChem CID117117683
Molecular FormulaC9H7BrF4O
Molecular Weight287.05 g/mol
Exact Mass285.96
IUPAC Name3-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-ol
SMILESOCCCc1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C9H7BrF4O/c10-5-8(13)6(11)4(2-1-3-15)7(12)9(5)14/h15H,1-3H2
InChIKeyLHJBZCDRTQAKTN-UHFFFAOYSA-N
XLogP2.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.05
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-ol?
The IUPAC name of 3-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-ol (CID 117117683) is 3-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-ol.
What is the SMILES notation for 3-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-ol?
The canonical SMILES for 3-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-ol is OCCCc1c(F)c(F)c(Br)c(F)c1F.
What is the InChIKey of 3-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-ol?
The InChIKey is LHJBZCDRTQAKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF4O/c10-5-8(13)6(11)4(2-1-3-15)7(12)9(5)14/h15H,1-3H2.
What are the key properties of 3-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-ol?
3-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-ol has a molecular weight of 287.05 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-ol is sourced from PubChem (CID 117117683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).