(1R)-2-bromo-1-[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethanol

C17H10BrCl2F3O — CID 125463788

IUPAC(1R)-2-bromo-1-[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethanol
SMILESO[C@@H](CBr)c1cc2ccc(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H10BrCl2F3O/c18-7-14(24)11-5-8-1-4-13(19)16(20)15(8)12-6-9(17(21,22)23)2-3-10(11)12/h1-6,14,24H,7H2/t14-/m0/s1
InChIKeyZONAHFYJOSWOPT-AWEZNQCLSA-N
MW438.07 g/mol
LogP6.75
Rot. Bonds2

About (1R)-2-bromo-1-[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethanol

(1R)-2-bromo-1-[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethanol (PubChem CID 125463788) has the molecular formula C17H10BrCl2F3O and a molecular weight of 438.07 g/mol. Its IUPAC name is (1R)-2-bromo-1-[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethanol.

Molecular Properties

Compound Name(1R)-2-bromo-1-[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethanol
PubChem CID125463788
Molecular FormulaC17H10BrCl2F3O
Molecular Weight438.07 g/mol
Exact Mass435.92
IUPAC Name(1R)-2-bromo-1-[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethanol
SMILESO[C@@H](CBr)c1cc2ccc(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H10BrCl2F3O/c18-7-14(24)11-5-8-1-4-13(19)16(20)15(8)12-6-9(17(21,22)23)2-3-10(11)12/h1-6,14,24H,7H2/t14-/m0/s1
InChIKeyZONAHFYJOSWOPT-AWEZNQCLSA-N
XLogP6.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.07
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol
CID 90668912
1,3-dichloro-6-(trifluoromethyl)phenanthrene
CID 54512088
1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-4-(diheptylamino)butan-1-ol
CID 90668904
3-bromo-1-[2-chloro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861128
2,11-bis(trifluoromethyl)picene
CID 88902337
(2S)-1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-bromopropan-2-ol
CID 125463691
1-[1-chloro-3-methyl-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol
CID 162746921
1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(hexylamino)ethanol
CID 90668899
3-(butylamino)-1-[6,8-dichloro-3-(trifluoromethyl)phenanthren-9-yl]propan-1-ol
CID 58600503
2-(diheptylamino)-1-[3-iodo-6-(trifluoromethyl)phenanthren-9-yl]ethanol
CID 90668919
1-chloro-7-(trifluoromethyl)naphthalen-2-amine
CID 18451487
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(methylamino)ethanol
CID 84707989

Frequently Asked Questions

What is the IUPAC name of (1R)-2-bromo-1-[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethanol?
The IUPAC name of (1R)-2-bromo-1-[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethanol (CID 125463788) is (1R)-2-bromo-1-[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethanol.
What is the SMILES notation for (1R)-2-bromo-1-[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethanol?
The canonical SMILES for (1R)-2-bromo-1-[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethanol is O[C@@H](CBr)c1cc2ccc(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc12.
What is the InChIKey of (1R)-2-bromo-1-[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethanol?
The InChIKey is ZONAHFYJOSWOPT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H10BrCl2F3O/c18-7-14(24)11-5-8-1-4-13(19)16(20)15(8)12-6-9(17(21,22)23)2-3-10(11)12/h1-6,14,24H,7H2/t14-/m0/s1.
What are the key properties of (1R)-2-bromo-1-[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethanol?
(1R)-2-bromo-1-[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethanol has a molecular weight of 438.07 g/mol, XLogP of 6.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-bromo-1-[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethanol is sourced from PubChem (CID 125463788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).