(3S)-4-(4-fluoroanilino)-3-hydroxy-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-one

C18H16F4N2O4 — CID 134149859

IUPAC(3S)-4-(4-fluoroanilino)-3-hydroxy-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-one
SMILESC[C@](O)(CNc1ccc(F)cc1)C(=O)Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C18H16F4N2O4/c1-17(26,10-23-13-5-3-12(19)4-6-13)16(25)9-11-2-7-15(24(27)28)14(8-11)18(20,21)22/h2-8,23,26H,9-10H2,1H3/t17-/m0/s1
InChIKeyHHWOHOOYBGYWEM-KRWDZBQOSA-N
MW400.33 g/mol
LogP3.73
Rot. Bonds7

About (3S)-4-(4-fluoroanilino)-3-hydroxy-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-one

(3S)-4-(4-fluoroanilino)-3-hydroxy-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-one (PubChem CID 134149859) has the molecular formula C18H16F4N2O4 and a molecular weight of 400.33 g/mol. Its IUPAC name is (3S)-4-(4-fluoroanilino)-3-hydroxy-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name(3S)-4-(4-fluoroanilino)-3-hydroxy-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-one
PubChem CID134149859
Molecular FormulaC18H16F4N2O4
Molecular Weight400.33 g/mol
Exact Mass400.10
IUPAC Name(3S)-4-(4-fluoroanilino)-3-hydroxy-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-one
SMILESC[C@](O)(CNc1ccc(F)cc1)C(=O)Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C18H16F4N2O4/c1-17(26,10-23-13-5-3-12(19)4-6-13)16(25)9-11-2-7-15(24(27)28)14(8-11)18(20,21)22/h2-8,23,26H,9-10H2,1H3/t17-/m0/s1
InChIKeyHHWOHOOYBGYWEM-KRWDZBQOSA-N
XLogP3.73
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4-(4-isothiocyanatophenyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 23648214
4-(4-aminophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 155562428
(2S)-N-[3-(Trifluoromethyl)-4-nitrophenyl]-2-hydroxy-2-methyl-4-(4-fluorophenyl)butanamide
CID 12110103
4-(4-fluorophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 10250358
3-(4-acetamidophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10320189
2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)butanamide
CID 10410749
4-(4-acetamidophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 10433296
3,3,3-trifluoro-2-[(4-fluorophenyl)methyl]-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10433347
2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide
CID 10478916
3-(4-fluorophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 11740827
2-hydroxy-4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide
CID 18551233
3,3,3-trifluoro-2-[(3-fluorophenyl)methyl]-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 21682741

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-fluoroanilino)-3-hydroxy-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-one?
The IUPAC name of (3S)-4-(4-fluoroanilino)-3-hydroxy-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-one (CID 134149859) is (3S)-4-(4-fluoroanilino)-3-hydroxy-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-one.
What is the SMILES notation for (3S)-4-(4-fluoroanilino)-3-hydroxy-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-one?
The canonical SMILES for (3S)-4-(4-fluoroanilino)-3-hydroxy-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-one is C[C@](O)(CNc1ccc(F)cc1)C(=O)Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of (3S)-4-(4-fluoroanilino)-3-hydroxy-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-one?
The InChIKey is HHWOHOOYBGYWEM-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16F4N2O4/c1-17(26,10-23-13-5-3-12(19)4-6-13)16(25)9-11-2-7-15(24(27)28)14(8-11)18(20,21)22/h2-8,23,26H,9-10H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-4-(4-fluoroanilino)-3-hydroxy-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-one?
(3S)-4-(4-fluoroanilino)-3-hydroxy-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-one has a molecular weight of 400.33 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-fluoroanilino)-3-hydroxy-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-one is sourced from PubChem (CID 134149859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).