4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-chloro-2-methylphenyl)butan-2-ol

C20H20ClF6NO2 — CID 11510817

IUPAC4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-chloro-2-methylphenyl)butan-2-ol
SMILESCc1cc(Cl)ccc1C(O)(CCN)COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20ClF6NO2/c1-12-6-16(21)2-3-17(12)18(29,4-5-28)11-30-10-13-7-14(19(22,23)24)9-15(8-13)20(25,26)27/h2-3,6-9,29H,4-5,10-11,28H2,1H3
InChIKeyIULKRNPDGNFXQJ-UHFFFAOYSA-N
MW455.83 g/mol
LogP5.44
Rot. Bonds7

About 4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-chloro-2-methylphenyl)butan-2-ol

4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-chloro-2-methylphenyl)butan-2-ol (PubChem CID 11510817) has the molecular formula C20H20ClF6NO2 and a molecular weight of 455.83 g/mol. Its IUPAC name is 4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-chloro-2-methylphenyl)butan-2-ol.

Molecular Properties

Compound Name4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-chloro-2-methylphenyl)butan-2-ol
PubChem CID11510817
Molecular FormulaC20H20ClF6NO2
Molecular Weight455.83 g/mol
Exact Mass455.11
IUPAC Name4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-chloro-2-methylphenyl)butan-2-ol
SMILESCc1cc(Cl)ccc1C(O)(CCN)COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20ClF6NO2/c1-12-6-16(21)2-3-17(12)18(29,4-5-28)11-30-10-13-7-14(19(22,23)24)9-15(8-13)20(25,26)27/h2-3,6-9,29H,4-5,10-11,28H2,1H3
InChIKeyIULKRNPDGNFXQJ-UHFFFAOYSA-N
XLogP5.44
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.83
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylbutan-2-ol
CID 11625637
5-amino-1-methoxy-2-[2-methyl-4-(trifluoromethyl)phenyl]pentan-2-ol
CID 103391542
[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate
CID 87870089
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-chlorophenyl)ethanone
CID 22960642
4-chloro-2-methyl-1-(trifluoromethyl)benzene
CID 12712338
4-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluoro-2-methylphenyl)butan-2-ol
CID 87891734
2-amino-2-(4-chloro-2-methylphenyl)propan-1-ol
CID 55270459
4-amino-1-[(4-bromophenyl)methoxy]-2-phenylbutan-2-ol
CID 11581094
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylbut-2-enoate
CID 86624036
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(methylamino)-2-(4-methylphenyl)propyl]formamide
CID 142070475
2-(4-chloro-2-methylphenyl)propan-2-amine
CID 82280968
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-3-phenylbutanenitrile
CID 86602763

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-chloro-2-methylphenyl)butan-2-ol?
The IUPAC name of 4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-chloro-2-methylphenyl)butan-2-ol (CID 11510817) is 4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-chloro-2-methylphenyl)butan-2-ol.
What is the SMILES notation for 4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-chloro-2-methylphenyl)butan-2-ol?
The canonical SMILES for 4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-chloro-2-methylphenyl)butan-2-ol is Cc1cc(Cl)ccc1C(O)(CCN)COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-chloro-2-methylphenyl)butan-2-ol?
The InChIKey is IULKRNPDGNFXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF6NO2/c1-12-6-16(21)2-3-17(12)18(29,4-5-28)11-30-10-13-7-14(19(22,23)24)9-15(8-13)20(25,26)27/h2-3,6-9,29H,4-5,10-11,28H2,1H3.
What are the key properties of 4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-chloro-2-methylphenyl)butan-2-ol?
4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-chloro-2-methylphenyl)butan-2-ol has a molecular weight of 455.83 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-chloro-2-methylphenyl)butan-2-ol is sourced from PubChem (CID 11510817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).