10-(6-bromo-3-chloro-2-fluorophenyl)phenanthren-9-ol

C20H11BrClFO — CID 171433199

IUPAC10-(6-bromo-3-chloro-2-fluorophenyl)phenanthren-9-ol
SMILESOc1c(-c2c(Br)ccc(Cl)c2F)c2ccccc2c2ccccc12
InChIInChI=1S/C20H11BrClFO/c21-15-9-10-16(22)19(23)18(15)17-13-7-3-1-5-11(13)12-6-2-4-8-14(12)20(17)24/h1-10,24H
InChIKeyBBRNXFMKFCOQET-UHFFFAOYSA-N
MW401.66 g/mol
LogP6.92
Rot. Bonds1

About 10-(6-bromo-3-chloro-2-fluorophenyl)phenanthren-9-ol

10-(6-bromo-3-chloro-2-fluorophenyl)phenanthren-9-ol (PubChem CID 171433199) has the molecular formula C20H11BrClFO and a molecular weight of 401.66 g/mol. Its IUPAC name is 10-(6-bromo-3-chloro-2-fluorophenyl)phenanthren-9-ol.

Molecular Properties

Compound Name10-(6-bromo-3-chloro-2-fluorophenyl)phenanthren-9-ol
PubChem CID171433199
Molecular FormulaC20H11BrClFO
Molecular Weight401.66 g/mol
Exact Mass399.97
IUPAC Name10-(6-bromo-3-chloro-2-fluorophenyl)phenanthren-9-ol
SMILESOc1c(-c2c(Br)ccc(Cl)c2F)c2ccccc2c2ccccc12
InChIInChI=1S/C20H11BrClFO/c21-15-9-10-16(22)19(23)18(15)17-13-7-3-1-5-11(13)12-6-2-4-8-14(12)20(17)24/h1-10,24H
InChIKeyBBRNXFMKFCOQET-UHFFFAOYSA-N
XLogP6.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.66
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(6-bromo-3-chloro-2-fluorophenyl)phenanthren-9-ol?
The IUPAC name of 10-(6-bromo-3-chloro-2-fluorophenyl)phenanthren-9-ol (CID 171433199) is 10-(6-bromo-3-chloro-2-fluorophenyl)phenanthren-9-ol.
What is the SMILES notation for 10-(6-bromo-3-chloro-2-fluorophenyl)phenanthren-9-ol?
The canonical SMILES for 10-(6-bromo-3-chloro-2-fluorophenyl)phenanthren-9-ol is Oc1c(-c2c(Br)ccc(Cl)c2F)c2ccccc2c2ccccc12.
What is the InChIKey of 10-(6-bromo-3-chloro-2-fluorophenyl)phenanthren-9-ol?
The InChIKey is BBRNXFMKFCOQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrClFO/c21-15-9-10-16(22)19(23)18(15)17-13-7-3-1-5-11(13)12-6-2-4-8-14(12)20(17)24/h1-10,24H.
What are the key properties of 10-(6-bromo-3-chloro-2-fluorophenyl)phenanthren-9-ol?
10-(6-bromo-3-chloro-2-fluorophenyl)phenanthren-9-ol has a molecular weight of 401.66 g/mol, XLogP of 6.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(6-bromo-3-chloro-2-fluorophenyl)phenanthren-9-ol is sourced from PubChem (CID 171433199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).