1-[bis(4-fluorophenyl)methoxy]-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-ol

C27H31F2NO4 — CID 4852479

IUPAC1-[bis(4-fluorophenyl)methoxy]-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-ol
SMILESCOc1ccc(CCN(C)CC(O)COC(c2ccc(F)cc2)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H31F2NO4/c1-30(15-14-19-4-13-25(32-2)26(16-19)33-3)17-24(31)18-34-27(20-5-9-22(28)10-6-20)21-7-11-23(29)12-8-21/h4-13,16,24,27,31H,14-15,17-18H2,1-3H3
InChIKeyJUHKKAOQMHXTRE-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.62
Rot. Bonds12

About 1-[bis(4-fluorophenyl)methoxy]-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-ol

1-[bis(4-fluorophenyl)methoxy]-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-ol (PubChem CID 4852479) has the molecular formula C27H31F2NO4 and a molecular weight of 471.54 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methoxy]-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methoxy]-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-ol
PubChem CID4852479
Molecular FormulaC27H31F2NO4
Molecular Weight471.54 g/mol
Exact Mass471.22
IUPAC Name1-[bis(4-fluorophenyl)methoxy]-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-ol
SMILESCOc1ccc(CCN(C)CC(O)COC(c2ccc(F)cc2)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H31F2NO4/c1-30(15-14-19-4-13-25(32-2)26(16-19)33-3)17-24(31)18-34-27(20-5-9-22(28)10-6-20)21-7-11-23(29)12-8-21/h4-13,16,24,27,31H,14-15,17-18H2,1-3H3
InChIKeyJUHKKAOQMHXTRE-UHFFFAOYSA-N
XLogP4.62
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-fluorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 110903446
3-[2-(4-fluorophenyl)ethyl-methylamino]propane-1,2-diol
CID 115122383
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
CID 55346663
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine
CID 19926629
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
CID 110878823
1-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)ethanol
CID 60797865
1-amino-3-[2-(4-fluorophenyl)ethyl-methylamino]propan-2-ol
CID 115121707
1-[bis(4-fluorophenyl)methoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol
CID 4876054
3-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]propane-1,2-diol
CID 115122415
(2S)-1-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93161088
3-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-N-methylpropane-1,2,3-triamine
CID 115120085

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)methoxy]-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-ol?
The IUPAC name of 1-[bis(4-fluorophenyl)methoxy]-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-ol (CID 4852479) is 1-[bis(4-fluorophenyl)methoxy]-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-ol.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methoxy]-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-ol?
The canonical SMILES for 1-[bis(4-fluorophenyl)methoxy]-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-ol is COc1ccc(CCN(C)CC(O)COC(c2ccc(F)cc2)c2ccc(F)cc2)cc1OC.
What is the InChIKey of 1-[bis(4-fluorophenyl)methoxy]-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-ol?
The InChIKey is JUHKKAOQMHXTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2NO4/c1-30(15-14-19-4-13-25(32-2)26(16-19)33-3)17-24(31)18-34-27(20-5-9-22(28)10-6-20)21-7-11-23(29)12-8-21/h4-13,16,24,27,31H,14-15,17-18H2,1-3H3.
What are the key properties of 1-[bis(4-fluorophenyl)methoxy]-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-ol?
1-[bis(4-fluorophenyl)methoxy]-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-ol has a molecular weight of 471.54 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methoxy]-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-ol is sourced from PubChem (CID 4852479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).