2,2,2-trifluoro-N-(3-methylbutan-2-yl)-N-[2-(4-nitrobenzoyl)phenyl]acetamide

C20H19F3N2O4 — CID 172824015

IUPAC2,2,2-trifluoro-N-(3-methylbutan-2-yl)-N-[2-(4-nitrobenzoyl)phenyl]acetamide
SMILESCC(C)C(C)N(C(=O)C(F)(F)F)c1ccccc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19F3N2O4/c1-12(2)13(3)24(19(27)20(21,22)23)17-7-5-4-6-16(17)18(26)14-8-10-15(11-9-14)25(28)29/h4-13H,1-3H3
InChIKeyUPNUEHNHLVWGFW-UHFFFAOYSA-N
MW408.38 g/mol
LogP4.77
Rot. Bonds6

About 2,2,2-trifluoro-N-(3-methylbutan-2-yl)-N-[2-(4-nitrobenzoyl)phenyl]acetamide

2,2,2-trifluoro-N-(3-methylbutan-2-yl)-N-[2-(4-nitrobenzoyl)phenyl]acetamide (PubChem CID 172824015) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(3-methylbutan-2-yl)-N-[2-(4-nitrobenzoyl)phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(3-methylbutan-2-yl)-N-[2-(4-nitrobenzoyl)phenyl]acetamide
PubChem CID172824015
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name2,2,2-trifluoro-N-(3-methylbutan-2-yl)-N-[2-(4-nitrobenzoyl)phenyl]acetamide
SMILESCC(C)C(C)N(C(=O)C(F)(F)F)c1ccccc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19F3N2O4/c1-12(2)13(3)24(19(27)20(21,22)23)17-7-5-4-6-16(17)18(26)14-8-10-15(11-9-14)25(28)29/h4-13H,1-3H3
InChIKeyUPNUEHNHLVWGFW-UHFFFAOYSA-N
XLogP4.77
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 54.77
H-Bond Donors ≤ 50
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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Related Compounds

(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone
CID 174813783
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
1-aminoethylurea;(4-nitrophenyl)-phenylmethanone
CID 174426591
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
N-(2-benzoyl-4-nitrophenyl)-N-bromoacetamide
CID 154294661
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(3-methylbutan-2-yl)-N-[2-(4-nitrobenzoyl)phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(3-methylbutan-2-yl)-N-[2-(4-nitrobenzoyl)phenyl]acetamide (CID 172824015) is 2,2,2-trifluoro-N-(3-methylbutan-2-yl)-N-[2-(4-nitrobenzoyl)phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(3-methylbutan-2-yl)-N-[2-(4-nitrobenzoyl)phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(3-methylbutan-2-yl)-N-[2-(4-nitrobenzoyl)phenyl]acetamide is CC(C)C(C)N(C(=O)C(F)(F)F)c1ccccc1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,2,2-trifluoro-N-(3-methylbutan-2-yl)-N-[2-(4-nitrobenzoyl)phenyl]acetamide?
The InChIKey is UPNUEHNHLVWGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-12(2)13(3)24(19(27)20(21,22)23)17-7-5-4-6-16(17)18(26)14-8-10-15(11-9-14)25(28)29/h4-13H,1-3H3.
What are the key properties of 2,2,2-trifluoro-N-(3-methylbutan-2-yl)-N-[2-(4-nitrobenzoyl)phenyl]acetamide?
2,2,2-trifluoro-N-(3-methylbutan-2-yl)-N-[2-(4-nitrobenzoyl)phenyl]acetamide has a molecular weight of 408.38 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(3-methylbutan-2-yl)-N-[2-(4-nitrobenzoyl)phenyl]acetamide is sourced from PubChem (CID 172824015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).