3-fluoro-N-hex-1-yn-3-yl-2-nitroaniline

C12H13FN2O2 — CID 106231741

IUPAC3-fluoro-N-hex-1-yn-3-yl-2-nitroaniline
SMILESC#CC(CCC)Nc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H13FN2O2/c1-3-6-9(4-2)14-11-8-5-7-10(13)12(11)15(16)17/h2,5,7-9,14H,3,6H2,1H3
InChIKeyRJXPHUIAEOZVAJ-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.95
Rot. Bonds5

About 3-fluoro-N-hex-1-yn-3-yl-2-nitroaniline

3-fluoro-N-hex-1-yn-3-yl-2-nitroaniline (PubChem CID 106231741) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-fluoro-N-hex-1-yn-3-yl-2-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-hex-1-yn-3-yl-2-nitroaniline
PubChem CID106231741
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name3-fluoro-N-hex-1-yn-3-yl-2-nitroaniline
SMILESC#CC(CCC)Nc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H13FN2O2/c1-3-6-9(4-2)14-11-8-5-7-10(13)12(11)15(16)17/h2,5,7-9,14H,3,6H2,1H3
InChIKeyRJXPHUIAEOZVAJ-UHFFFAOYSA-N
XLogP2.95
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.95
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

3-fluoro-N-heptan-2-yl-2-nitroaniline
CID 55220443
3-(3-fluoro-2-nitroanilino)butan-1-ol
CID 79003358
2-(3-fluoro-2-nitroanilino)propan-1-ol
CID 60789950
2-N-(3-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733586
3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol
CID 113244291
3-fluoro-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline
CID 115715195
N-hex-1-yn-3-yl-4-methyl-3-nitropyridin-2-amine
CID 106231717
3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline
CID 61226059
4-(hex-1-yn-3-ylamino)-3-nitrobenzonitrile
CID 114161462
N,3-difluoro-2-nitroaniline
CID 87619715
3-chloro-2-nitro-N-pentan-3-ylaniline
CID 104835652
methyl 2-(3-fluoro-2-nitroanilino)propanoate
CID 60790084

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-hex-1-yn-3-yl-2-nitroaniline?
The IUPAC name of 3-fluoro-N-hex-1-yn-3-yl-2-nitroaniline (CID 106231741) is 3-fluoro-N-hex-1-yn-3-yl-2-nitroaniline.
What is the SMILES notation for 3-fluoro-N-hex-1-yn-3-yl-2-nitroaniline?
The canonical SMILES for 3-fluoro-N-hex-1-yn-3-yl-2-nitroaniline is C#CC(CCC)Nc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-N-hex-1-yn-3-yl-2-nitroaniline?
The InChIKey is RJXPHUIAEOZVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-3-6-9(4-2)14-11-8-5-7-10(13)12(11)15(16)17/h2,5,7-9,14H,3,6H2,1H3.
What are the key properties of 3-fluoro-N-hex-1-yn-3-yl-2-nitroaniline?
3-fluoro-N-hex-1-yn-3-yl-2-nitroaniline has a molecular weight of 236.25 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-hex-1-yn-3-yl-2-nitroaniline is sourced from PubChem (CID 106231741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).