1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene

C20H31BrFNO3 — CID 175497603

IUPAC1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
SMILESCCCCCCCCCCCCCCOc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C20H31BrFNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-20-16-18(22)17(21)15-19(20)23(24)25/h15-16H,2-14H2,1H3
InChIKeyLYFQGQSDXJXFSZ-UHFFFAOYSA-N
MW432.37 g/mol
LogP7.58
Rot. Bonds15

About 1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene

1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene (PubChem CID 175497603) has the molecular formula C20H31BrFNO3 and a molecular weight of 432.37 g/mol. Its IUPAC name is 1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene.

Molecular Properties

Compound Name1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
PubChem CID175497603
Molecular FormulaC20H31BrFNO3
Molecular Weight432.37 g/mol
Exact Mass431.15
IUPAC Name1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
SMILESCCCCCCCCCCCCCCOc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C20H31BrFNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-20-16-18(22)17(21)15-19(20)23(24)25/h15-16H,2-14H2,1H3
InChIKeyLYFQGQSDXJXFSZ-UHFFFAOYSA-N
XLogP7.58
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.37
LogP ≤ 57.58
H-Bond Donors ≤ 50
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-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine
CID 103483520
6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one
CID 106802191
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanol
CID 103483928
2-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 66110128
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile
CID 103484010
1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one
CID 103483442
2-fluoro-4-nitro-5-pentoxybenzoic acid
CID 104699187
1-chloro-4-nitro-2,5-dioctoxybenzene
CID 19040188
2-(5-bromo-4-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 116739714
5-bromo-4-fluoro-2-nonoxyaniline
CID 103482858

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene?
The IUPAC name of 1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene (CID 175497603) is 1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene.
What is the SMILES notation for 1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene?
The canonical SMILES for 1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene is CCCCCCCCCCCCCCOc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene?
The InChIKey is LYFQGQSDXJXFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrFNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-20-16-18(22)17(21)15-19(20)23(24)25/h15-16H,2-14H2,1H3.
What are the key properties of 1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene?
1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene has a molecular weight of 432.37 g/mol, XLogP of 7.58, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene is sourced from PubChem (CID 175497603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).