(1S)-1-[2-(5-bromo-2,3-difluorophenoxy)-5-fluoro-4-methylphenyl]ethanol

C15H12BrF3O2 — CID 107100172

IUPAC(1S)-1-[2-(5-bromo-2,3-difluorophenoxy)-5-fluoro-4-methylphenyl]ethanol
SMILESCc1cc(Oc2cc(Br)cc(F)c2F)c([C@H](C)O)cc1F
InChIInChI=1S/C15H12BrF3O2/c1-7-3-13(10(8(2)20)6-11(7)17)21-14-5-9(16)4-12(18)15(14)19/h3-6,8,20H,1-2H3/t8-/m0/s1
InChIKeyCWUHQTLHDQKWPF-QMMMGPOBSA-N
MW361.16 g/mol
LogP5.02
Rot. Bonds3

About (1S)-1-[2-(5-bromo-2,3-difluorophenoxy)-5-fluoro-4-methylphenyl]ethanol

(1S)-1-[2-(5-bromo-2,3-difluorophenoxy)-5-fluoro-4-methylphenyl]ethanol (PubChem CID 107100172) has the molecular formula C15H12BrF3O2 and a molecular weight of 361.16 g/mol. Its IUPAC name is (1S)-1-[2-(5-bromo-2,3-difluorophenoxy)-5-fluoro-4-methylphenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-(5-bromo-2,3-difluorophenoxy)-5-fluoro-4-methylphenyl]ethanol
PubChem CID107100172
Molecular FormulaC15H12BrF3O2
Molecular Weight361.16 g/mol
Exact Mass360.00
IUPAC Name(1S)-1-[2-(5-bromo-2,3-difluorophenoxy)-5-fluoro-4-methylphenyl]ethanol
SMILESCc1cc(Oc2cc(Br)cc(F)c2F)c([C@H](C)O)cc1F
InChIInChI=1S/C15H12BrF3O2/c1-7-3-13(10(8(2)20)6-11(7)17)21-14-5-9(16)4-12(18)15(14)19/h3-6,8,20H,1-2H3/t8-/m0/s1
InChIKeyCWUHQTLHDQKWPF-QMMMGPOBSA-N
XLogP5.02
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.16
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[2-(5-bromo-2-fluorophenoxy)-5-fluoro-4-methylphenyl]ethanol
CID 104940754
3-(5-bromo-2,3-difluorophenoxy)-4-[(1R)-1-hydroxyethyl]benzonitrile
CID 107100113
(1S)-1-[2-(3-bromo-4-fluorophenoxy)-5-fluoro-4-methylphenyl]ethanol
CID 83234967
1-[2-(4-bromo-3-methylphenoxy)-5-fluoro-4-methylphenyl]ethanol
CID 83140559
(1R)-1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanol
CID 107100123
1-[4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanol
CID 107100098
1-[4-bromo-2-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine
CID 107099987
1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]ethanol
CID 107100168
(1R)-1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]ethanol
CID 107100127
(1S)-1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]ethanol
CID 107100154
(1S)-1-[5-(5-bromo-2,3-difluorophenoxy)-2-pyridinyl]ethanol
CID 107100177
1-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]propan-2-amine
CID 107101984

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(5-bromo-2,3-difluorophenoxy)-5-fluoro-4-methylphenyl]ethanol?
The IUPAC name of (1S)-1-[2-(5-bromo-2,3-difluorophenoxy)-5-fluoro-4-methylphenyl]ethanol (CID 107100172) is (1S)-1-[2-(5-bromo-2,3-difluorophenoxy)-5-fluoro-4-methylphenyl]ethanol.
What is the SMILES notation for (1S)-1-[2-(5-bromo-2,3-difluorophenoxy)-5-fluoro-4-methylphenyl]ethanol?
The canonical SMILES for (1S)-1-[2-(5-bromo-2,3-difluorophenoxy)-5-fluoro-4-methylphenyl]ethanol is Cc1cc(Oc2cc(Br)cc(F)c2F)c([C@H](C)O)cc1F.
What is the InChIKey of (1S)-1-[2-(5-bromo-2,3-difluorophenoxy)-5-fluoro-4-methylphenyl]ethanol?
The InChIKey is CWUHQTLHDQKWPF-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H12BrF3O2/c1-7-3-13(10(8(2)20)6-11(7)17)21-14-5-9(16)4-12(18)15(14)19/h3-6,8,20H,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-[2-(5-bromo-2,3-difluorophenoxy)-5-fluoro-4-methylphenyl]ethanol?
(1S)-1-[2-(5-bromo-2,3-difluorophenoxy)-5-fluoro-4-methylphenyl]ethanol has a molecular weight of 361.16 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(5-bromo-2,3-difluorophenoxy)-5-fluoro-4-methylphenyl]ethanol is sourced from PubChem (CID 107100172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).