1-[5-amino-2-[bis(4-fluorophenyl)methoxy]phenyl]-2-methylpropan-1-one

C23H21F2NO2 — CID 23019209

IUPAC1-[5-amino-2-[bis(4-fluorophenyl)methoxy]phenyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cc(N)ccc1OC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H21F2NO2/c1-14(2)22(27)20-13-19(26)11-12-21(20)28-23(15-3-7-17(24)8-4-15)16-5-9-18(25)10-6-16/h3-14,23H,26H2,1-2H3
InChIKeyBMTWNCGOIGKBNI-UHFFFAOYSA-N
MW381.42 g/mol
LogP5.55
Rot. Bonds6

About 1-[5-amino-2-[bis(4-fluorophenyl)methoxy]phenyl]-2-methylpropan-1-one

1-[5-amino-2-[bis(4-fluorophenyl)methoxy]phenyl]-2-methylpropan-1-one (PubChem CID 23019209) has the molecular formula C23H21F2NO2 and a molecular weight of 381.42 g/mol. Its IUPAC name is 1-[5-amino-2-[bis(4-fluorophenyl)methoxy]phenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[5-amino-2-[bis(4-fluorophenyl)methoxy]phenyl]-2-methylpropan-1-one
PubChem CID23019209
Molecular FormulaC23H21F2NO2
Molecular Weight381.42 g/mol
Exact Mass381.15
IUPAC Name1-[5-amino-2-[bis(4-fluorophenyl)methoxy]phenyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cc(N)ccc1OC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H21F2NO2/c1-14(2)22(27)20-13-19(26)11-12-21(20)28-23(15-3-7-17(24)8-4-15)16-5-9-18(25)10-6-16/h3-14,23H,26H2,1-2H3
InChIKeyBMTWNCGOIGKBNI-UHFFFAOYSA-N
XLogP5.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.42
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(5-amino-2-propan-2-yloxyphenyl)ethanone
CID 70224609
5-amino-2-benzhydryloxy-N-tert-butylbenzamide
CID 23019199
1-(2-acetyl-4-aminophenyl)-2-methylpropan-1-one
CID 177054609
5-amino-2-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 115297455
5-amino-2-(difluoromethoxy)benzoic acid;hydrochloride
CID 50988657
1-[4-amino-2-(2-fluoropropanoyl)phenyl]-2-fluoropropan-1-one
CID 57095758
3-(4-aminophenyl)-1-(5-fluoro-2-methoxyphenyl)butan-1-one
CID 116612828
methyl 5-amino-2-(1-phenylethoxy)benzoate
CID 61306335
2-(4-amino-2-methoxycarbonylphenoxy)propanoic acid
CID 106955759
2-bromo-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-1-one
CID 134619294
2-(4-amino-2-fluorophenoxy)propanamide
CID 43259260
1,1-bis(4-fluorophenyl)-3-methylbutan-2-one
CID 58378623

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-[bis(4-fluorophenyl)methoxy]phenyl]-2-methylpropan-1-one?
The IUPAC name of 1-[5-amino-2-[bis(4-fluorophenyl)methoxy]phenyl]-2-methylpropan-1-one (CID 23019209) is 1-[5-amino-2-[bis(4-fluorophenyl)methoxy]phenyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[5-amino-2-[bis(4-fluorophenyl)methoxy]phenyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[5-amino-2-[bis(4-fluorophenyl)methoxy]phenyl]-2-methylpropan-1-one is CC(C)C(=O)c1cc(N)ccc1OC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-[5-amino-2-[bis(4-fluorophenyl)methoxy]phenyl]-2-methylpropan-1-one?
The InChIKey is BMTWNCGOIGKBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO2/c1-14(2)22(27)20-13-19(26)11-12-21(20)28-23(15-3-7-17(24)8-4-15)16-5-9-18(25)10-6-16/h3-14,23H,26H2,1-2H3.
What are the key properties of 1-[5-amino-2-[bis(4-fluorophenyl)methoxy]phenyl]-2-methylpropan-1-one?
1-[5-amino-2-[bis(4-fluorophenyl)methoxy]phenyl]-2-methylpropan-1-one has a molecular weight of 381.42 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-[bis(4-fluorophenyl)methoxy]phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 23019209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).