1-(2-bromopropyl)-5-fluoro-4-iodo-2-nitrobenzene

C9H8BrFINO2 — CID 66100124

IUPAC1-(2-bromopropyl)-5-fluoro-4-iodo-2-nitrobenzene
SMILESCC(Br)Cc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrFINO2/c1-5(10)2-6-3-7(11)8(12)4-9(6)13(14)15/h3-5H,2H2,1H3
InChIKeyZQRRBTZIBDPBHL-UHFFFAOYSA-N
MW387.97 g/mol
LogP3.66
Rot. Bonds3

About 1-(2-bromopropyl)-5-fluoro-4-iodo-2-nitrobenzene

1-(2-bromopropyl)-5-fluoro-4-iodo-2-nitrobenzene (PubChem CID 66100124) has the molecular formula C9H8BrFINO2 and a molecular weight of 387.97 g/mol. Its IUPAC name is 1-(2-bromopropyl)-5-fluoro-4-iodo-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-bromopropyl)-5-fluoro-4-iodo-2-nitrobenzene
PubChem CID66100124
Molecular FormulaC9H8BrFINO2
Molecular Weight387.97 g/mol
Exact Mass386.88
IUPAC Name1-(2-bromopropyl)-5-fluoro-4-iodo-2-nitrobenzene
SMILESCC(Br)Cc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrFINO2/c1-5(10)2-6-3-7(11)8(12)4-9(6)13(14)15/h3-5H,2H2,1H3
InChIKeyZQRRBTZIBDPBHL-UHFFFAOYSA-N
XLogP3.66
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.97
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

N-ethyl-1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylbutan-2-amine
CID 66102471
1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine
CID 66110527
5-fluoro-4-iodo-2-nitro-N-propan-2-ylaniline
CID 66100227
N-ethyl-3-(5-fluoro-4-iodo-2-nitrophenyl)pentan-2-amine
CID 66101301
1-(3-chloropentan-2-yl)-5-fluoro-4-iodo-2-nitrobenzene
CID 66101308
1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine
CID 66100865
5-fluoro-4-iodo-N,N-dimethyl-2-nitroaniline
CID 130557612
5-fluoro-4-iodo-N-methyl-2-nitroaniline
CID 66100620
1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine
CID 66109943
5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
CID 66101220
1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine
CID 66111121
5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline
CID 115326179

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromopropyl)-5-fluoro-4-iodo-2-nitrobenzene?
The IUPAC name of 1-(2-bromopropyl)-5-fluoro-4-iodo-2-nitrobenzene (CID 66100124) is 1-(2-bromopropyl)-5-fluoro-4-iodo-2-nitrobenzene.
What is the SMILES notation for 1-(2-bromopropyl)-5-fluoro-4-iodo-2-nitrobenzene?
The canonical SMILES for 1-(2-bromopropyl)-5-fluoro-4-iodo-2-nitrobenzene is CC(Br)Cc1cc(F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-bromopropyl)-5-fluoro-4-iodo-2-nitrobenzene?
The InChIKey is ZQRRBTZIBDPBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFINO2/c1-5(10)2-6-3-7(11)8(12)4-9(6)13(14)15/h3-5H,2H2,1H3.
What are the key properties of 1-(2-bromopropyl)-5-fluoro-4-iodo-2-nitrobenzene?
1-(2-bromopropyl)-5-fluoro-4-iodo-2-nitrobenzene has a molecular weight of 387.97 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromopropyl)-5-fluoro-4-iodo-2-nitrobenzene is sourced from PubChem (CID 66100124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).