(1S)-1-(3-bromo-5-ethoxyphenyl)-1-[4-(difluoromethoxy)-3-methylphenyl]ethanol

C18H19BrF2O3 — CID 67349720

IUPAC(1S)-1-(3-bromo-5-ethoxyphenyl)-1-[4-(difluoromethoxy)-3-methylphenyl]ethanol
SMILESCCOc1cc(Br)cc([C@@](C)(O)c2ccc(OC(F)F)c(C)c2)c1
InChIInChI=1S/C18H19BrF2O3/c1-4-23-15-9-13(8-14(19)10-15)18(3,22)12-5-6-16(11(2)7-12)24-17(20)21/h5-10,17,22H,4H2,1-3H3/t18-/m0/s1
InChIKeyBOQISCMSMNUDDF-SFHVURJKSA-N
MW401.25 g/mol
LogP5.01
Rot. Bonds6

About (1S)-1-(3-bromo-5-ethoxyphenyl)-1-[4-(difluoromethoxy)-3-methylphenyl]ethanol

(1S)-1-(3-bromo-5-ethoxyphenyl)-1-[4-(difluoromethoxy)-3-methylphenyl]ethanol (PubChem CID 67349720) has the molecular formula C18H19BrF2O3 and a molecular weight of 401.25 g/mol. Its IUPAC name is (1S)-1-(3-bromo-5-ethoxyphenyl)-1-[4-(difluoromethoxy)-3-methylphenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-(3-bromo-5-ethoxyphenyl)-1-[4-(difluoromethoxy)-3-methylphenyl]ethanol
PubChem CID67349720
Molecular FormulaC18H19BrF2O3
Molecular Weight401.25 g/mol
Exact Mass400.05
IUPAC Name(1S)-1-(3-bromo-5-ethoxyphenyl)-1-[4-(difluoromethoxy)-3-methylphenyl]ethanol
SMILESCCOc1cc(Br)cc([C@@](C)(O)c2ccc(OC(F)F)c(C)c2)c1
InChIInChI=1S/C18H19BrF2O3/c1-4-23-15-9-13(8-14(19)10-15)18(3,22)12-5-6-16(11(2)7-12)24-17(20)21/h5-10,17,22H,4H2,1-3H3/t18-/m0/s1
InChIKeyBOQISCMSMNUDDF-SFHVURJKSA-N
XLogP5.01
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.25
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Bromo-6-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol
CID 60148602
2-(3-Bromo-4-(4-fluoro-2,6-dimethylphenoxy)phenyl)propan-2-ol
CID 132010847
(1S,2S)-2-(5-bromo-2-fluorophenyl)-1-(4-methoxyphenyl)propan-1-ol
CID 71568461
2-(3-Bromobenzyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10310475
2-(3,5-Dimethyl-4-phenylmethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11494600
1,1,1,3,3,3-Hexafluoro-2-[3-methyl-4-(2-phenylethoxy)phenyl]propan-2-ol
CID 11588935
6-bromo-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol
CID 11610958
1,1,1,3,3,3-Hexafluoro-2-[3-methyl-4-(1-phenylethoxy)phenyl]propan-2-ol
CID 11632270
1,1,1,3,3,3-Hexafluoro-2-(3-methyl-4-phenylmethoxyphenyl)propan-2-ol
CID 11689109
3-[[3-(4-Bromophenoxy)-4-fluorophenyl]methoxy]-2-(4-ethoxyphenyl)-1,1,1-trifluoropropan-2-ol
CID 14516954
(5-Bromo-2-fluoro-phenyl)-(2-ethoxy-3,5-diisopropyl-phenyl)-methanol
CID 17952680
alpha-Ethyl-alpha-(3-trifluoromethylphenyl)-4-(3-bromopropoxy)-benzylalcohol
CID 20216262

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-5-ethoxyphenyl)-1-[4-(difluoromethoxy)-3-methylphenyl]ethanol?
The IUPAC name of (1S)-1-(3-bromo-5-ethoxyphenyl)-1-[4-(difluoromethoxy)-3-methylphenyl]ethanol (CID 67349720) is (1S)-1-(3-bromo-5-ethoxyphenyl)-1-[4-(difluoromethoxy)-3-methylphenyl]ethanol.
What is the SMILES notation for (1S)-1-(3-bromo-5-ethoxyphenyl)-1-[4-(difluoromethoxy)-3-methylphenyl]ethanol?
The canonical SMILES for (1S)-1-(3-bromo-5-ethoxyphenyl)-1-[4-(difluoromethoxy)-3-methylphenyl]ethanol is CCOc1cc(Br)cc([C@@](C)(O)c2ccc(OC(F)F)c(C)c2)c1.
What is the InChIKey of (1S)-1-(3-bromo-5-ethoxyphenyl)-1-[4-(difluoromethoxy)-3-methylphenyl]ethanol?
The InChIKey is BOQISCMSMNUDDF-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19BrF2O3/c1-4-23-15-9-13(8-14(19)10-15)18(3,22)12-5-6-16(11(2)7-12)24-17(20)21/h5-10,17,22H,4H2,1-3H3/t18-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-5-ethoxyphenyl)-1-[4-(difluoromethoxy)-3-methylphenyl]ethanol?
(1S)-1-(3-bromo-5-ethoxyphenyl)-1-[4-(difluoromethoxy)-3-methylphenyl]ethanol has a molecular weight of 401.25 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-5-ethoxyphenyl)-1-[4-(difluoromethoxy)-3-methylphenyl]ethanol is sourced from PubChem (CID 67349720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).