N-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

C12H9F3N2O3 — CID 163365575

IUPACN-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESC#CC(NC(C)=O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2O3/c1-3-11(16-7(2)18)8-4-9(12(13,14)15)6-10(5-8)17(19)20/h1,4-6,11H,2H3,(H,16,18)
InChIKeyRWKFBYXNIQBVDR-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.42
Rot. Bonds3

About N-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

N-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (PubChem CID 163365575) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is N-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.

Molecular Properties

Compound NameN-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
PubChem CID163365575
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC NameN-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESC#CC(NC(C)=O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2O3/c1-3-11(16-7(2)18)8-4-9(12(13,14)15)6-10(5-8)17(19)20/h1,4-6,11H,2H3,(H,16,18)
InChIKeyRWKFBYXNIQBVDR-UHFFFAOYSA-N
XLogP2.42
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2,3-dihydroxy-3-[3-nitro-5-(trifluoromethyl)phenyl]propyl]acetamide
CID 170831023
1-[3-nitro-5-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818802
2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide
CID 170993675
2-methoxy-N-[3-nitro-5-(trifluoromethyl)phenyl]acetamide
CID 90020182
2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 131878866
3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764046
1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 42952618
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491
3-methyl-1-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydropyridin-4-one
CID 175266216
(1R,2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-nitrobutan-1-ol
CID 53363737
azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone
CID 57431439
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The IUPAC name of N-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (CID 163365575) is N-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.
What is the SMILES notation for N-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The canonical SMILES for N-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is C#CC(NC(C)=O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The InChIKey is RWKFBYXNIQBVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-3-11(16-7(2)18)8-4-9(12(13,14)15)6-10(5-8)17(19)20/h1,4-6,11H,2H3,(H,16,18).
What are the key properties of N-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
N-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide has a molecular weight of 286.21 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is sourced from PubChem (CID 163365575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).