2,6-difluoro-4-nitro-N-pent-4-yn-2-ylaniline

C11H10F2N2O2 — CID 103828692

IUPAC2,6-difluoro-4-nitro-N-pent-4-yn-2-ylaniline
SMILESC#CCC(C)Nc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H10F2N2O2/c1-3-4-7(2)14-11-9(12)5-8(15(16)17)6-10(11)13/h1,5-7,14H,4H2,2H3
InChIKeyDXLLFYPKEIWOIP-UHFFFAOYSA-N
MW240.21 g/mol
LogP2.70
Rot. Bonds4

About 2,6-difluoro-4-nitro-N-pent-4-yn-2-ylaniline

2,6-difluoro-4-nitro-N-pent-4-yn-2-ylaniline (PubChem CID 103828692) has the molecular formula C11H10F2N2O2 and a molecular weight of 240.21 g/mol. Its IUPAC name is 2,6-difluoro-4-nitro-N-pent-4-yn-2-ylaniline.

Molecular Properties

Compound Name2,6-difluoro-4-nitro-N-pent-4-yn-2-ylaniline
PubChem CID103828692
Molecular FormulaC11H10F2N2O2
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Name2,6-difluoro-4-nitro-N-pent-4-yn-2-ylaniline
SMILESC#CCC(C)Nc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H10F2N2O2/c1-3-4-7(2)14-11-9(12)5-8(15(16)17)6-10(11)13/h1,5-7,14H,4H2,2H3
InChIKeyDXLLFYPKEIWOIP-UHFFFAOYSA-N
XLogP2.70
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 52.70
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

2,6-difluoro-N-hexan-2-yl-4-nitroaniline
CID 114048000
2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
CID 103828624
(2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid
CID 120964334
N-but-3-en-2-yl-2,6-difluoro-4-nitroaniline
CID 103828733
2,6-difluoro-4-nitro-N-octan-4-ylaniline
CID 106026448
4-fluoro-2-nitro-5-(pent-4-yn-2-ylamino)benzoic acid
CID 113477603
2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline
CID 106891685
2-(2,6-difluoro-4-nitroanilino)-N-ethylpropanamide
CID 103828384
2,6-difluoro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline
CID 103828365
2,6-difluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 103943095
4-methyl-2-nitro-N-pent-4-yn-2-ylaniline
CID 115671795
4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine
CID 106749601

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-nitro-N-pent-4-yn-2-ylaniline?
The IUPAC name of 2,6-difluoro-4-nitro-N-pent-4-yn-2-ylaniline (CID 103828692) is 2,6-difluoro-4-nitro-N-pent-4-yn-2-ylaniline.
What is the SMILES notation for 2,6-difluoro-4-nitro-N-pent-4-yn-2-ylaniline?
The canonical SMILES for 2,6-difluoro-4-nitro-N-pent-4-yn-2-ylaniline is C#CCC(C)Nc1c(F)cc([N+](=O)[O-])cc1F.
What is the InChIKey of 2,6-difluoro-4-nitro-N-pent-4-yn-2-ylaniline?
The InChIKey is DXLLFYPKEIWOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O2/c1-3-4-7(2)14-11-9(12)5-8(15(16)17)6-10(11)13/h1,5-7,14H,4H2,2H3.
What are the key properties of 2,6-difluoro-4-nitro-N-pent-4-yn-2-ylaniline?
2,6-difluoro-4-nitro-N-pent-4-yn-2-ylaniline has a molecular weight of 240.21 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-nitro-N-pent-4-yn-2-ylaniline is sourced from PubChem (CID 103828692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).