1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol

C19H22F3NO4 — CID 55346663

IUPAC1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
SMILESCOc1cc(CN(C)CC(O)COc2ccc(F)cc2)ccc1OC(F)F
InChIInChI=1S/C19H22F3NO4/c1-23(11-15(24)12-26-16-6-4-14(20)5-7-16)10-13-3-8-17(27-19(21)22)18(9-13)25-2/h3-9,15,19,24H,10-12H2,1-2H3
InChIKeyNEHOFRZUTJEHIX-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.31
Rot. Bonds10

About 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol

1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol (PubChem CID 55346663) has the molecular formula C19H22F3NO4 and a molecular weight of 385.38 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
PubChem CID55346663
Molecular FormulaC19H22F3NO4
Molecular Weight385.38 g/mol
Exact Mass385.15
IUPAC Name1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
SMILESCOc1cc(CN(C)CC(O)COc2ccc(F)cc2)ccc1OC(F)F
InChIInChI=1S/C19H22F3NO4/c1-23(11-15(24)12-26-16-6-4-14(20)5-7-16)10-13-3-8-17(27-19(21)22)18(9-13)25-2/h3-9,15,19,24H,10-12H2,1-2H3
InChIKeyNEHOFRZUTJEHIX-UHFFFAOYSA-N
XLogP3.31
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol?
The IUPAC name of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol (CID 55346663) is 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol?
The canonical SMILES for 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol is COc1cc(CN(C)CC(O)COc2ccc(F)cc2)ccc1OC(F)F.
What is the InChIKey of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol?
The InChIKey is NEHOFRZUTJEHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO4/c1-23(11-15(24)12-26-16-6-4-14(20)5-7-16)10-13-3-8-17(27-19(21)22)18(9-13)25-2/h3-9,15,19,24H,10-12H2,1-2H3.
What are the key properties of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol?
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol has a molecular weight of 385.38 g/mol, XLogP of 3.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 55346663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).