4-(4-fluorophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide

C18H16F4N2O4 — CID 10250358

IUPAC4-(4-fluorophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
SMILESCC(O)(CCc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C18H16F4N2O4/c1-17(26,9-8-11-2-4-12(19)5-3-11)16(25)23-13-6-7-15(24(27)28)14(10-13)18(20,21)22/h2-7,10,26H,8-9H2,1H3,(H,23,25)
InChIKeyBYWHQPCRJLXKCB-UHFFFAOYSA-N
MW400.33 g/mol
LogP4.07
Rot. Bonds6

About 4-(4-fluorophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide

4-(4-fluorophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide (PubChem CID 10250358) has the molecular formula C18H16F4N2O4 and a molecular weight of 400.33 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
PubChem CID10250358
Molecular FormulaC18H16F4N2O4
Molecular Weight400.33 g/mol
Exact Mass400.10
IUPAC Name4-(4-fluorophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
SMILESCC(O)(CCc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C18H16F4N2O4/c1-17(26,9-8-11-2-4-12(19)5-3-11)16(25)23-13-6-7-15(24(27)28)14(10-13)18(20,21)22/h2-7,10,26H,8-9H2,1H3,(H,23,25)
InChIKeyBYWHQPCRJLXKCB-UHFFFAOYSA-N
XLogP4.07
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-(4-fluorophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide (CID 10250358) is 4-(4-fluorophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-(4-fluorophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-(4-fluorophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide is CC(O)(CCc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-fluorophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is BYWHQPCRJLXKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O4/c1-17(26,9-8-11-2-4-12(19)5-3-11)16(25)23-13-6-7-15(24(27)28)14(10-13)18(20,21)22/h2-7,10,26H,8-9H2,1H3,(H,23,25).
What are the key properties of 4-(4-fluorophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
4-(4-fluorophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 400.33 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 10250358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).