3,5-difluoro-2-nitro-N-octan-2-ylaniline

C14H20F2N2O2 — CID 115507826

IUPAC3,5-difluoro-2-nitro-N-octan-2-ylaniline
SMILESCCCCCCC(C)Nc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C14H20F2N2O2/c1-3-4-5-6-7-10(2)17-13-9-11(15)8-12(16)14(13)18(19)20/h8-10,17H,3-7H2,1-2H3
InChIKeyKAXULPUUGLPYDC-UHFFFAOYSA-N
MW286.32 g/mol
LogP4.64
Rot. Bonds8

About 3,5-difluoro-2-nitro-N-octan-2-ylaniline

3,5-difluoro-2-nitro-N-octan-2-ylaniline (PubChem CID 115507826) has the molecular formula C14H20F2N2O2 and a molecular weight of 286.32 g/mol. Its IUPAC name is 3,5-difluoro-2-nitro-N-octan-2-ylaniline.

Molecular Properties

Compound Name3,5-difluoro-2-nitro-N-octan-2-ylaniline
PubChem CID115507826
Molecular FormulaC14H20F2N2O2
Molecular Weight286.32 g/mol
Exact Mass286.15
IUPAC Name3,5-difluoro-2-nitro-N-octan-2-ylaniline
SMILESCCCCCCC(C)Nc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C14H20F2N2O2/c1-3-4-5-6-7-10(2)17-13-9-11(15)8-12(16)14(13)18(19)20/h8-10,17H,3-7H2,1-2H3
InChIKeyKAXULPUUGLPYDC-UHFFFAOYSA-N
XLogP4.64
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 54.64
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'}

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Related Compounds

3-fluoro-N-heptan-2-yl-2-nitroaniline
CID 55220443
2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine
CID 115509740
3,5-difluoro-2-nitro-N-pentylaniline
CID 113325497
N-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline
CID 113325521
3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline
CID 113466654
2,5-difluoro-N-nonan-2-ylaniline
CID 43129763
4-methyl-2-nitro-N-nonan-2-ylaniline
CID 43718690
3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline
CID 115507851
(2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
CID 115508014
2,4-difluoro-N-heptan-2-ylaniline
CID 43095629
4-chloro-2-nitro-N-octan-2-ylaniline
CID 43686347
3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
CID 113325498

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2-nitro-N-octan-2-ylaniline?
The IUPAC name of 3,5-difluoro-2-nitro-N-octan-2-ylaniline (CID 115507826) is 3,5-difluoro-2-nitro-N-octan-2-ylaniline.
What is the SMILES notation for 3,5-difluoro-2-nitro-N-octan-2-ylaniline?
The canonical SMILES for 3,5-difluoro-2-nitro-N-octan-2-ylaniline is CCCCCCC(C)Nc1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 3,5-difluoro-2-nitro-N-octan-2-ylaniline?
The InChIKey is KAXULPUUGLPYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2/c1-3-4-5-6-7-10(2)17-13-9-11(15)8-12(16)14(13)18(19)20/h8-10,17H,3-7H2,1-2H3.
What are the key properties of 3,5-difluoro-2-nitro-N-octan-2-ylaniline?
3,5-difluoro-2-nitro-N-octan-2-ylaniline has a molecular weight of 286.32 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-nitro-N-octan-2-ylaniline is sourced from PubChem (CID 115507826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).