4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ynamide

C11H7F3N2O3 — CID 170473987

IUPAC4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ynamide
SMILESNC(=O)CC#Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)8-5-4-7(2-1-3-10(15)17)9(6-8)16(18)19/h4-6H,3H2,(H2,15,17)
InChIKeyBKUWEUVUBSAUBW-UHFFFAOYSA-N
MW272.18 g/mol
LogP1.84
Rot. Bonds2

About 4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ynamide

4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ynamide (PubChem CID 170473987) has the molecular formula C11H7F3N2O3 and a molecular weight of 272.18 g/mol. Its IUPAC name is 4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ynamide.

Molecular Properties

Compound Name4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ynamide
PubChem CID170473987
Molecular FormulaC11H7F3N2O3
Molecular Weight272.18 g/mol
Exact Mass272.04
IUPAC Name4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ynamide
SMILESNC(=O)CC#Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)8-5-4-7(2-1-3-10(15)17)9(6-8)16(18)19/h4-6H,3H2,(H2,15,17)
InChIKeyBKUWEUVUBSAUBW-UHFFFAOYSA-N
XLogP1.84
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 51.84
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

CID 175469139
CID 175469139
4-(4-amino-3-nitrophenyl)but-3-ynamide
CID 170473416
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
2-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoic acid
CID 170473941
3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
CID 115647573
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
CID 63198876
[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate
CID 68825906
4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide
CID 170473664
(3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 18284930
(2S)-3-hydroxy-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7115950

Frequently Asked Questions

What is the IUPAC name of 4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ynamide?
The IUPAC name of 4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ynamide (CID 170473987) is 4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ynamide.
What is the SMILES notation for 4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ynamide?
The canonical SMILES for 4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ynamide is NC(=O)CC#Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ynamide?
The InChIKey is BKUWEUVUBSAUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3/c12-11(13,14)8-5-4-7(2-1-3-10(15)17)9(6-8)16(18)19/h4-6H,3H2,(H2,15,17).
What are the key properties of 4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ynamide?
4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ynamide has a molecular weight of 272.18 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ynamide is sourced from PubChem (CID 170473987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).