2-[(1R)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-6-(trifluoromethyl)phenol

C18H17F6NO2 — CID 100619156

IUPAC2-[(1R)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-6-(trifluoromethyl)phenol
SMILESC[C@@H](NCc1ccc(OCC(F)(F)F)cc1)c1cccc(C(F)(F)F)c1O
InChIInChI=1S/C18H17F6NO2/c1-11(14-3-2-4-15(16(14)26)18(22,23)24)25-9-12-5-7-13(8-6-12)27-10-17(19,20)21/h2-8,11,25-26H,9-10H2,1H3/t11-/m1/s1
InChIKeyCWKSDTFOGWGMAB-LLVKDONJSA-N
MW393.33 g/mol
LogP5.20
Rot. Bonds6

About 2-[(1R)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-6-(trifluoromethyl)phenol

2-[(1R)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-6-(trifluoromethyl)phenol (PubChem CID 100619156) has the molecular formula C18H17F6NO2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 2-[(1R)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-6-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(1R)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-6-(trifluoromethyl)phenol
PubChem CID100619156
Molecular FormulaC18H17F6NO2
Molecular Weight393.33 g/mol
Exact Mass393.12
IUPAC Name2-[(1R)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-6-(trifluoromethyl)phenol
SMILESC[C@@H](NCc1ccc(OCC(F)(F)F)cc1)c1cccc(C(F)(F)F)c1O
InChIInChI=1S/C18H17F6NO2/c1-11(14-3-2-4-15(16(14)26)18(22,23)24)25-9-12-5-7-13(8-6-12)27-10-17(19,20)21/h2-8,11,25-26H,9-10H2,1H3/t11-/m1/s1
InChIKeyCWKSDTFOGWGMAB-LLVKDONJSA-N
XLogP5.20
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.33
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

[4-[[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]methyl]phenyl]methanol
CID 110009803
N-[4-[[[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]amino]methyl]phenyl]acetamide
CID 52502800
N-[(4-ethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine
CID 60590175
1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine
CID 60907315
(1R)-1-naphthalen-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 70834221
3-methyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]butan-2-ol
CID 111422011
2-butan-2-yl-6-(trifluoromethyl)phenol
CID 10214490
(1R)-N-[[4-(ethoxymethoxy)phenyl]methyl]-1-naphthalen-1-ylethanamine
CID 97258214
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 60713140
1-(2,6-difluorophenyl)-N-[(4-ethoxyphenyl)methyl]ethanamine
CID 60945185
2-amino-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119277641
1-(2-fluorophenyl)-N-[(4-propoxyphenyl)methyl]ethanamine
CID 60659012

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-6-(trifluoromethyl)phenol?
The IUPAC name of 2-[(1R)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-6-(trifluoromethyl)phenol (CID 100619156) is 2-[(1R)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-6-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[(1R)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-6-(trifluoromethyl)phenol?
The canonical SMILES for 2-[(1R)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-6-(trifluoromethyl)phenol is C[C@@H](NCc1ccc(OCC(F)(F)F)cc1)c1cccc(C(F)(F)F)c1O.
What is the InChIKey of 2-[(1R)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-6-(trifluoromethyl)phenol?
The InChIKey is CWKSDTFOGWGMAB-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17F6NO2/c1-11(14-3-2-4-15(16(14)26)18(22,23)24)25-9-12-5-7-13(8-6-12)27-10-17(19,20)21/h2-8,11,25-26H,9-10H2,1H3/t11-/m1/s1.
What are the key properties of 2-[(1R)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-6-(trifluoromethyl)phenol?
2-[(1R)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-6-(trifluoromethyl)phenol has a molecular weight of 393.33 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-6-(trifluoromethyl)phenol is sourced from PubChem (CID 100619156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).