(1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]-3-fluorophenyl]ethanol

C15H12BrF3O2 — CID 106264434

IUPAC(1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]-3-fluorophenyl]ethanol
SMILESC[C@H](O)c1ccc(OCc2c(F)ccc(Br)c2F)c(F)c1
InChIInChI=1S/C15H12BrF3O2/c1-8(20)9-2-5-14(13(18)6-9)21-7-10-12(17)4-3-11(16)15(10)19/h2-6,8,20H,7H2,1H3/t8-/m0/s1
InChIKeyWUWRFWZSBXELFL-QMMMGPOBSA-N
MW361.16 g/mol
LogP4.50
Rot. Bonds4

About (1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]-3-fluorophenyl]ethanol

(1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]-3-fluorophenyl]ethanol (PubChem CID 106264434) has the molecular formula C15H12BrF3O2 and a molecular weight of 361.16 g/mol. Its IUPAC name is (1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]-3-fluorophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]-3-fluorophenyl]ethanol
PubChem CID106264434
Molecular FormulaC15H12BrF3O2
Molecular Weight361.16 g/mol
Exact Mass360.00
IUPAC Name(1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]-3-fluorophenyl]ethanol
SMILESC[C@H](O)c1ccc(OCc2c(F)ccc(Br)c2F)c(F)c1
InChIInChI=1S/C15H12BrF3O2/c1-8(20)9-2-5-14(13(18)6-9)21-7-10-12(17)4-3-11(16)15(10)19/h2-6,8,20H,7H2,1H3/t8-/m0/s1
InChIKeyWUWRFWZSBXELFL-QMMMGPOBSA-N
XLogP4.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 54.50
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

(1R)-1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]-5-methylphenyl]ethanol
CID 106264403
1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 115582207
1-[3-fluoro-4-[(4-methoxyphenyl)methoxy]phenyl]ethanol
CID 115582214
[2-[(3-bromo-2,6-difluorophenyl)methoxy]-5-chlorophenyl]methanol
CID 106264375
5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide
CID 106264053
1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene
CID 106264121
1-(4-butoxy-3-fluorophenyl)ethanol
CID 91636248
(1S)-1-[4-[(4-chloro-3-fluorophenyl)methoxy]-3-fluorophenyl]ethanol
CID 107882473
(1R)-1-[3-fluoro-4-(4-methoxybutoxy)phenyl]ethanol
CID 104648044
1-bromo-2,4-difluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzene
CID 106269847
(1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-1-amine
CID 106262986
5-[(3-bromo-2,6-difluorophenyl)methoxy]-2,4-dimethylaniline
CID 106262856

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]-3-fluorophenyl]ethanol?
The IUPAC name of (1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]-3-fluorophenyl]ethanol (CID 106264434) is (1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]-3-fluorophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]-3-fluorophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]-3-fluorophenyl]ethanol is C[C@H](O)c1ccc(OCc2c(F)ccc(Br)c2F)c(F)c1.
What is the InChIKey of (1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]-3-fluorophenyl]ethanol?
The InChIKey is WUWRFWZSBXELFL-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H12BrF3O2/c1-8(20)9-2-5-14(13(18)6-9)21-7-10-12(17)4-3-11(16)15(10)19/h2-6,8,20H,7H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]-3-fluorophenyl]ethanol?
(1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]-3-fluorophenyl]ethanol has a molecular weight of 361.16 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]-3-fluorophenyl]ethanol is sourced from PubChem (CID 106264434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).