1-fluoro-2,4-dinitro-5-[(2S)-octan-2-yl]benzene

C14H19FN2O4 — CID 100994732

IUPAC1-fluoro-2,4-dinitro-5-[(2S)-octan-2-yl]benzene
SMILESCCCCCC[C@H](C)c1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H19FN2O4/c1-3-4-5-6-7-10(2)11-8-12(15)14(17(20)21)9-13(11)16(18)19/h8-10H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyCYKCBRQMALBCCN-JTQLQIEISA-N
MW298.31 g/mol
LogP4.72
Rot. Bonds8

About 1-fluoro-2,4-dinitro-5-[(2S)-octan-2-yl]benzene

1-fluoro-2,4-dinitro-5-[(2S)-octan-2-yl]benzene (PubChem CID 100994732) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 1-fluoro-2,4-dinitro-5-[(2S)-octan-2-yl]benzene.

Molecular Properties

Compound Name1-fluoro-2,4-dinitro-5-[(2S)-octan-2-yl]benzene
PubChem CID100994732
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name1-fluoro-2,4-dinitro-5-[(2S)-octan-2-yl]benzene
SMILESCCCCCC[C@H](C)c1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H19FN2O4/c1-3-4-5-6-7-10(2)11-8-12(15)14(17(20)21)9-13(11)16(18)19/h8-10H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyCYKCBRQMALBCCN-JTQLQIEISA-N
XLogP4.72
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(1R)-1-(4-fluoro-2-nitrophenyl)hexan-1-amine
CID 171206065
(2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid
CID 88745084
1-icosan-8-yl-2-nitrobenzene
CID 175494481
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
3,5-difluoro-2-nitro-N-octan-2-ylaniline
CID 115507826
heptyl 2,5-difluoro-4-nitrobenzoate
CID 104700549
(1R)-1-(2-fluoro-5-nitrophenyl)hexan-1-amine
CID 171205955
3-fluoro-5-octan-2-yl-1H-pyridin-4-one
CID 146507315
2-nitro-N-octan-2-ylbenzenesulfonamide
CID 19684217
4-chloro-2-nitro-N-octan-2-ylaniline
CID 43686347
4-chloro-2-nitro-1-octan-2-yloxybenzene
CID 67737336
1-(2-methylheptyl)-2-nitrobenzene
CID 170184203

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2,4-dinitro-5-[(2S)-octan-2-yl]benzene?
The IUPAC name of 1-fluoro-2,4-dinitro-5-[(2S)-octan-2-yl]benzene (CID 100994732) is 1-fluoro-2,4-dinitro-5-[(2S)-octan-2-yl]benzene.
What is the SMILES notation for 1-fluoro-2,4-dinitro-5-[(2S)-octan-2-yl]benzene?
The canonical SMILES for 1-fluoro-2,4-dinitro-5-[(2S)-octan-2-yl]benzene is CCCCCC[C@H](C)c1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-fluoro-2,4-dinitro-5-[(2S)-octan-2-yl]benzene?
The InChIKey is CYKCBRQMALBCCN-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-3-4-5-6-7-10(2)11-8-12(15)14(17(20)21)9-13(11)16(18)19/h8-10H,3-7H2,1-2H3/t10-/m0/s1.
What are the key properties of 1-fluoro-2,4-dinitro-5-[(2S)-octan-2-yl]benzene?
1-fluoro-2,4-dinitro-5-[(2S)-octan-2-yl]benzene has a molecular weight of 298.31 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2,4-dinitro-5-[(2S)-octan-2-yl]benzene is sourced from PubChem (CID 100994732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).