3-fluoro-5-nitro-N-pent-3-ynylaniline

C11H11FN2O2 — CID 116644538

IUPAC3-fluoro-5-nitro-N-pent-3-ynylaniline
SMILESCC#CCCNc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11FN2O2/c1-2-3-4-5-13-10-6-9(12)7-11(8-10)14(15)16/h6-8,13H,4-5H2,1H3
InChIKeyZDKFGQPCBHIDLL-UHFFFAOYSA-N
MW222.22 g/mol
LogP2.56
Rot. Bonds4

About 3-fluoro-5-nitro-N-pent-3-ynylaniline

3-fluoro-5-nitro-N-pent-3-ynylaniline (PubChem CID 116644538) has the molecular formula C11H11FN2O2 and a molecular weight of 222.22 g/mol. Its IUPAC name is 3-fluoro-5-nitro-N-pent-3-ynylaniline.

Molecular Properties

Compound Name3-fluoro-5-nitro-N-pent-3-ynylaniline
PubChem CID116644538
Molecular FormulaC11H11FN2O2
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name3-fluoro-5-nitro-N-pent-3-ynylaniline
SMILESCC#CCCNc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11FN2O2/c1-2-3-4-5-13-10-6-9(12)7-11(8-10)14(15)16/h6-8,13H,4-5H2,1H3
InChIKeyZDKFGQPCBHIDLL-UHFFFAOYSA-N
XLogP2.56
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide
CID 114175329
3-fluoro-5-nitro-N-(2-phenylethyl)aniline
CID 60877252
N-(2-butoxyethyl)-3-fluoro-5-nitroaniline
CID 61176811
N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline
CID 107334601
2-[2-(3-fluoro-5-nitroanilino)ethoxy]ethanol
CID 62498468
2-(3-fluoro-5-nitroanilino)ethyl carbamate
CID 83204045
3-fluoro-5-nitro-N-pentan-3-ylaniline
CID 60875735
3-fluoro-N-(2-methylsulfinylpropyl)-5-nitroaniline
CID 113484183
N-(cyclobutylmethyl)-3-fluoro-5-nitroaniline
CID 60876882
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 107334423
3-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 55224773

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-nitro-N-pent-3-ynylaniline?
The IUPAC name of 3-fluoro-5-nitro-N-pent-3-ynylaniline (CID 116644538) is 3-fluoro-5-nitro-N-pent-3-ynylaniline.
What is the SMILES notation for 3-fluoro-5-nitro-N-pent-3-ynylaniline?
The canonical SMILES for 3-fluoro-5-nitro-N-pent-3-ynylaniline is CC#CCCNc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-5-nitro-N-pent-3-ynylaniline?
The InChIKey is ZDKFGQPCBHIDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2/c1-2-3-4-5-13-10-6-9(12)7-11(8-10)14(15)16/h6-8,13H,4-5H2,1H3.
What are the key properties of 3-fluoro-5-nitro-N-pent-3-ynylaniline?
3-fluoro-5-nitro-N-pent-3-ynylaniline has a molecular weight of 222.22 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-nitro-N-pent-3-ynylaniline is sourced from PubChem (CID 116644538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).