1-[bis[(4-methoxyphenyl)methyl]amino]-3-(2,2,2-trifluoroethoxy)propan-1-ol

C21H26F3NO4 — CID 166517138

IUPAC1-[bis[(4-methoxyphenyl)methyl]amino]-3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)C(O)CCOCC(F)(F)F)cc1
InChIInChI=1S/C21H26F3NO4/c1-27-18-7-3-16(4-8-18)13-25(14-17-5-9-19(28-2)10-6-17)20(26)11-12-29-15-21(22,23)24/h3-10,20,26H,11-15H2,1-2H3
InChIKeyNTXCYTSTNRPFGS-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.99
Rot. Bonds11

About 1-[bis[(4-methoxyphenyl)methyl]amino]-3-(2,2,2-trifluoroethoxy)propan-1-ol

1-[bis[(4-methoxyphenyl)methyl]amino]-3-(2,2,2-trifluoroethoxy)propan-1-ol (PubChem CID 166517138) has the molecular formula C21H26F3NO4 and a molecular weight of 413.44 g/mol. Its IUPAC name is 1-[bis[(4-methoxyphenyl)methyl]amino]-3-(2,2,2-trifluoroethoxy)propan-1-ol.

Molecular Properties

Compound Name1-[bis[(4-methoxyphenyl)methyl]amino]-3-(2,2,2-trifluoroethoxy)propan-1-ol
PubChem CID166517138
Molecular FormulaC21H26F3NO4
Molecular Weight413.44 g/mol
Exact Mass413.18
IUPAC Name1-[bis[(4-methoxyphenyl)methyl]amino]-3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)C(O)CCOCC(F)(F)F)cc1
InChIInChI=1S/C21H26F3NO4/c1-27-18-7-3-16(4-8-18)13-25(14-17-5-9-19(28-2)10-6-17)20(26)11-12-29-15-21(22,23)24/h3-10,20,26H,11-15H2,1-2H3
InChIKeyNTXCYTSTNRPFGS-UHFFFAOYSA-N
XLogP3.99
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62528589
1-(4-ethylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol
CID 55096279
(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
CID 10894444
1-[bis[(4-methoxyphenyl)methyl]amino]-1-iodo-2-methylpropan-2-ol
CID 174233257
4-ethoxy-1-(4-methoxyphenyl)butan-2-ol
CID 62606919
4-[[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]aniline
CID 61491169
1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207413
2-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene
CID 103210755
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene
CID 103210551
1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxy-2-methylbenzene
CID 103210577
4-(2,2,2-trifluoroethoxy)-1-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 103147476
1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-ol
CID 115495880

Frequently Asked Questions

What is the IUPAC name of 1-[bis[(4-methoxyphenyl)methyl]amino]-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The IUPAC name of 1-[bis[(4-methoxyphenyl)methyl]amino]-3-(2,2,2-trifluoroethoxy)propan-1-ol (CID 166517138) is 1-[bis[(4-methoxyphenyl)methyl]amino]-3-(2,2,2-trifluoroethoxy)propan-1-ol.
What is the SMILES notation for 1-[bis[(4-methoxyphenyl)methyl]amino]-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The canonical SMILES for 1-[bis[(4-methoxyphenyl)methyl]amino]-3-(2,2,2-trifluoroethoxy)propan-1-ol is COc1ccc(CN(Cc2ccc(OC)cc2)C(O)CCOCC(F)(F)F)cc1.
What is the InChIKey of 1-[bis[(4-methoxyphenyl)methyl]amino]-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The InChIKey is NTXCYTSTNRPFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO4/c1-27-18-7-3-16(4-8-18)13-25(14-17-5-9-19(28-2)10-6-17)20(26)11-12-29-15-21(22,23)24/h3-10,20,26H,11-15H2,1-2H3.
What are the key properties of 1-[bis[(4-methoxyphenyl)methyl]amino]-3-(2,2,2-trifluoroethoxy)propan-1-ol?
1-[bis[(4-methoxyphenyl)methyl]amino]-3-(2,2,2-trifluoroethoxy)propan-1-ol has a molecular weight of 413.44 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[(4-methoxyphenyl)methyl]amino]-3-(2,2,2-trifluoroethoxy)propan-1-ol is sourced from PubChem (CID 166517138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).