4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide

C10H8FN3O3 — CID 170473649

IUPAC4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1cc(F)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8FN3O3/c11-7-4-6(2-1-3-9(12)15)5-8(10(7)13)14(16)17/h4-5H,3,13H2,(H2,12,15)
InChIKeyIJRGHOBORKJZMX-UHFFFAOYSA-N
MW237.19 g/mol
LogP0.54
Rot. Bonds2

About 4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide

4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide (PubChem CID 170473649) has the molecular formula C10H8FN3O3 and a molecular weight of 237.19 g/mol. Its IUPAC name is 4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide.

Molecular Properties

Compound Name4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide
PubChem CID170473649
Molecular FormulaC10H8FN3O3
Molecular Weight237.19 g/mol
Exact Mass237.05
IUPAC Name4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1cc(F)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8FN3O3/c11-7-4-6(2-1-3-9(12)15)5-8(10(7)13)14(16)17/h4-5H,3,13H2,(H2,12,15)
InChIKeyIJRGHOBORKJZMX-UHFFFAOYSA-N
XLogP0.54
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide
CID 170473664
4-(4-amino-3-nitrophenyl)but-3-ynamide
CID 170473416
4-(4-chloro-3,5-difluorophenyl)but-3-ynamide
CID 170472850
4-(4-cyano-3-nitrophenyl)but-3-ynamide
CID 170473663
4-(4-formyl-3-nitrophenyl)but-3-ynamide
CID 170473737
4-(2-fluoro-5-nitrophenyl)but-3-ynamide
CID 170473463
4-(2,6-difluoro-4-pyridinyl)but-3-ynamide
CID 170474131
9H-fluoren-9-ylmethyl N-[4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynyl]carbamate
CID 170461351
3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol
CID 169485471
4-(3-nitrophenyl)but-3-ynamide
CID 170473123
4-(5-methyl-2-nitrophenyl)but-3-ynamide
CID 170474167
4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ynamide
CID 170473987

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide?
The IUPAC name of 4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide (CID 170473649) is 4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide.
What is the SMILES notation for 4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide?
The canonical SMILES for 4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide is NC(=O)CC#Cc1cc(F)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide?
The InChIKey is IJRGHOBORKJZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O3/c11-7-4-6(2-1-3-9(12)15)5-8(10(7)13)14(16)17/h4-5H,3,13H2,(H2,12,15).
What are the key properties of 4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide?
4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide has a molecular weight of 237.19 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide is sourced from PubChem (CID 170473649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).