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

C20H20F7NO2 — CID 87891734

IUPAC4-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluoro-2-methylphenyl)butan-2-ol
SMILESCc1cc(F)ccc1C(C)(O)CC(N)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20F7NO2/c1-11-5-15(21)3-4-16(11)18(2,29)9-17(28)30-10-12-6-13(19(22,23)24)8-14(7-12)20(25,26)27/h3-8,17,29H,9-10,28H2,1-2H3
InChIKeyLEMJLYLBLGBGPE-UHFFFAOYSA-N
MW439.37 g/mol
LogP5.27
Rot. Bonds6

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

4-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluoro-2-methylphenyl)butan-2-ol (PubChem CID 87891734) has the molecular formula C20H20F7NO2 and a molecular weight of 439.37 g/mol. Its IUPAC name is 4-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluoro-2-methylphenyl)butan-2-ol.

Molecular Properties

Compound Name4-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluoro-2-methylphenyl)butan-2-ol
PubChem CID87891734
Molecular FormulaC20H20F7NO2
Molecular Weight439.37 g/mol
Exact Mass439.14
IUPAC Name4-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluoro-2-methylphenyl)butan-2-ol
SMILESCc1cc(F)ccc1C(C)(O)CC(N)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20F7NO2/c1-11-5-15(21)3-4-16(11)18(2,29)9-17(28)30-10-12-6-13(19(22,23)24)8-14(7-12)20(25,26)27/h3-8,17,29H,9-10,28H2,1-2H3
InChIKeyLEMJLYLBLGBGPE-UHFFFAOYSA-N
XLogP5.27
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.37
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(butan-2-yloxymethyl)-3,5-bis(trifluoromethyl)benzene
CID 138549851
1-(tert-butylamino)-2-(4-fluoro-2-methylphenyl)propan-2-ol
CID 66036805
1-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)ethanol
CID 55116263
2-fluoro-2-(4-fluoro-2-methylphenyl)propan-1-amine
CID 112565193
4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-chloro-2-methylphenyl)butan-2-ol
CID 11510817
2-[2-methyl-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-ol
CID 102751228
2-(4-fluoro-2-methylphenyl)propan-2-amine
CID 62790601
1,2-bis[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 172768218
1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N,3-trimethyl-3-phenylbutan-1-amine
CID 87891731
1-[(3-fluorophenyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 87305693
3-(4-fluoro-2-methylphenyl)-2-methylpentan-3-ol
CID 62788142
1-(4-fluoro-2-methylphenyl)-1-(4-methoxyphenyl)ethanol
CID 62787280

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluoro-2-methylphenyl)butan-2-ol?
The IUPAC name of 4-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluoro-2-methylphenyl)butan-2-ol (CID 87891734) is 4-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluoro-2-methylphenyl)butan-2-ol.
What is the SMILES notation for 4-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluoro-2-methylphenyl)butan-2-ol?
The canonical SMILES for 4-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluoro-2-methylphenyl)butan-2-ol is Cc1cc(F)ccc1C(C)(O)CC(N)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluoro-2-methylphenyl)butan-2-ol?
The InChIKey is LEMJLYLBLGBGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F7NO2/c1-11-5-15(21)3-4-16(11)18(2,29)9-17(28)30-10-12-6-13(19(22,23)24)8-14(7-12)20(25,26)27/h3-8,17,29H,9-10,28H2,1-2H3.
What are the key properties of 4-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluoro-2-methylphenyl)butan-2-ol?
4-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluoro-2-methylphenyl)butan-2-ol has a molecular weight of 439.37 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluoro-2-methylphenyl)butan-2-ol is sourced from PubChem (CID 87891734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).