N-but-3-yn-2-yl-2-fluoro-4-nitroaniline

C10H9FN2O2 — CID 114383018

IUPACN-but-3-yn-2-yl-2-fluoro-4-nitroaniline
SMILESC#CC(C)Nc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C10H9FN2O2/c1-3-7(2)12-10-5-4-8(13(14)15)6-9(10)11/h1,4-7,12H,2H3
InChIKeyHBBXBSDACRTAEO-UHFFFAOYSA-N
MW208.19 g/mol
LogP2.17
Rot. Bonds3

About N-but-3-yn-2-yl-2-fluoro-4-nitroaniline

N-but-3-yn-2-yl-2-fluoro-4-nitroaniline (PubChem CID 114383018) has the molecular formula C10H9FN2O2 and a molecular weight of 208.19 g/mol. Its IUPAC name is N-but-3-yn-2-yl-2-fluoro-4-nitroaniline.

Molecular Properties

Compound NameN-but-3-yn-2-yl-2-fluoro-4-nitroaniline
PubChem CID114383018
Molecular FormulaC10H9FN2O2
Molecular Weight208.19 g/mol
Exact Mass208.06
IUPAC NameN-but-3-yn-2-yl-2-fluoro-4-nitroaniline
SMILESC#CC(C)Nc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C10H9FN2O2/c1-3-7(2)12-10-5-4-8(13(14)15)6-9(10)11/h1,4-7,12H,2H3
InChIKeyHBBXBSDACRTAEO-UHFFFAOYSA-N
XLogP2.17
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 52.17
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

2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 61472864
(2R)-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 16659475
2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid
CID 114417559
2-(2-fluoro-4-nitroanilino)-1-piperidin-1-ylpropan-1-one
CID 115587014
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
N-but-3-yn-2-yl-4-nitropyridin-2-amine
CID 114418011
2-fluoro-4-nitro-N-[1-(oxan-4-yl)ethyl]aniline
CID 103768416
2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
CID 124679738
3-(2-fluoro-4-nitroanilino)-3-methylbutan-2-ol
CID 115865832
2-fluoro-N-(2-methoxy-1-phenylethyl)-4-nitroaniline
CID 103703534
2-(2-fluoro-4-nitroanilino)-N-phenylpropanamide
CID 133311026
2-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline
CID 106757712

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-2-fluoro-4-nitroaniline?
The IUPAC name of N-but-3-yn-2-yl-2-fluoro-4-nitroaniline (CID 114383018) is N-but-3-yn-2-yl-2-fluoro-4-nitroaniline.
What is the SMILES notation for N-but-3-yn-2-yl-2-fluoro-4-nitroaniline?
The canonical SMILES for N-but-3-yn-2-yl-2-fluoro-4-nitroaniline is C#CC(C)Nc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-but-3-yn-2-yl-2-fluoro-4-nitroaniline?
The InChIKey is HBBXBSDACRTAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O2/c1-3-7(2)12-10-5-4-8(13(14)15)6-9(10)11/h1,4-7,12H,2H3.
What are the key properties of N-but-3-yn-2-yl-2-fluoro-4-nitroaniline?
N-but-3-yn-2-yl-2-fluoro-4-nitroaniline has a molecular weight of 208.19 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-2-fluoro-4-nitroaniline is sourced from PubChem (CID 114383018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).