2,6-difluoro-N-hexan-2-yl-4-nitroaniline

C12H16F2N2O2 — CID 114048000

IUPAC2,6-difluoro-N-hexan-2-yl-4-nitroaniline
SMILESCCCCC(C)Nc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H16F2N2O2/c1-3-4-5-8(2)15-12-10(13)6-9(16(17)18)7-11(12)14/h6-8,15H,3-5H2,1-2H3
InChIKeyMPENDETURKGUBE-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.86
Rot. Bonds6

About 2,6-difluoro-N-hexan-2-yl-4-nitroaniline

2,6-difluoro-N-hexan-2-yl-4-nitroaniline (PubChem CID 114048000) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2,6-difluoro-N-hexan-2-yl-4-nitroaniline.

Molecular Properties

Compound Name2,6-difluoro-N-hexan-2-yl-4-nitroaniline
PubChem CID114048000
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name2,6-difluoro-N-hexan-2-yl-4-nitroaniline
SMILESCCCCC(C)Nc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H16F2N2O2/c1-3-4-5-8(2)15-12-10(13)6-9(16(17)18)7-11(12)14/h6-8,15H,3-5H2,1-2H3
InChIKeyMPENDETURKGUBE-UHFFFAOYSA-N
XLogP3.86
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.86
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'}

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Related Compounds

2,6-difluoro-4-nitro-N-octan-4-ylaniline
CID 106026448
2,6-difluoro-4-nitro-N-pent-4-yn-2-ylaniline
CID 103828692
2,6-difluoro-1-N-hexan-2-ylbenzene-1,4-diamine
CID 62196418
2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
CID 103828624
2-(2,6-difluoro-4-nitroanilino)-N-ethylpropanamide
CID 103828384
N-hexan-2-yl-2-methyl-4-nitroaniline
CID 43785860
N-but-3-en-2-yl-2,6-difluoro-4-nitroaniline
CID 103828733
3-fluoro-5-nitro-N-pentan-2-ylaniline
CID 60876122
3,5-difluoro-2-nitro-N-octan-2-ylaniline
CID 115507826
4-nitro-N-nonan-2-ylaniline
CID 43719788
(2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid
CID 120964334
3-bromo-N-hexan-2-yl-5-nitropyridin-2-amine
CID 79534618

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-hexan-2-yl-4-nitroaniline?
The IUPAC name of 2,6-difluoro-N-hexan-2-yl-4-nitroaniline (CID 114048000) is 2,6-difluoro-N-hexan-2-yl-4-nitroaniline.
What is the SMILES notation for 2,6-difluoro-N-hexan-2-yl-4-nitroaniline?
The canonical SMILES for 2,6-difluoro-N-hexan-2-yl-4-nitroaniline is CCCCC(C)Nc1c(F)cc([N+](=O)[O-])cc1F.
What is the InChIKey of 2,6-difluoro-N-hexan-2-yl-4-nitroaniline?
The InChIKey is MPENDETURKGUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c1-3-4-5-8(2)15-12-10(13)6-9(16(17)18)7-11(12)14/h6-8,15H,3-5H2,1-2H3.
What are the key properties of 2,6-difluoro-N-hexan-2-yl-4-nitroaniline?
2,6-difluoro-N-hexan-2-yl-4-nitroaniline has a molecular weight of 258.27 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-hexan-2-yl-4-nitroaniline is sourced from PubChem (CID 114048000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).