1-(3-chloropentan-2-yl)-5-fluoro-4-iodo-2-nitrobenzene

C11H12ClFINO2 — CID 66101308

IUPAC1-(3-chloropentan-2-yl)-5-fluoro-4-iodo-2-nitrobenzene
SMILESCCC(Cl)C(C)c1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClFINO2/c1-3-8(12)6(2)7-4-9(13)10(14)5-11(7)15(16)17/h4-6,8H,3H2,1-2H3
InChIKeyQEOBKGYBQMPBHC-UHFFFAOYSA-N
MW371.58 g/mol
LogP4.46
Rot. Bonds4

About 1-(3-chloropentan-2-yl)-5-fluoro-4-iodo-2-nitrobenzene

1-(3-chloropentan-2-yl)-5-fluoro-4-iodo-2-nitrobenzene (PubChem CID 66101308) has the molecular formula C11H12ClFINO2 and a molecular weight of 371.58 g/mol. Its IUPAC name is 1-(3-chloropentan-2-yl)-5-fluoro-4-iodo-2-nitrobenzene.

Molecular Properties

Compound Name1-(3-chloropentan-2-yl)-5-fluoro-4-iodo-2-nitrobenzene
PubChem CID66101308
Molecular FormulaC11H12ClFINO2
Molecular Weight371.58 g/mol
Exact Mass370.96
IUPAC Name1-(3-chloropentan-2-yl)-5-fluoro-4-iodo-2-nitrobenzene
SMILESCCC(Cl)C(C)c1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClFINO2/c1-3-8(12)6(2)7-4-9(13)10(14)5-11(7)15(16)17/h4-6,8H,3H2,1-2H3
InChIKeyQEOBKGYBQMPBHC-UHFFFAOYSA-N
XLogP4.46
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.58
LogP ≤ 54.46
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

2-(5-fluoro-4-iodo-2-nitrophenyl)-N-propylpentan-3-amine
CID 66102085
N-ethyl-3-(5-fluoro-4-iodo-2-nitrophenyl)pentan-2-amine
CID 66101301
1-(2-bromopropyl)-5-fluoro-4-iodo-2-nitrobenzene
CID 66100124
2-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpentan-3-amine
CID 66079620
5-fluoro-4-iodo-2-nitro-N-propan-2-ylaniline
CID 66100227
3-(4-chloro-5-fluoro-2-nitrophenyl)butan-2-amine
CID 66079416
N-ethyl-1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylbutan-2-amine
CID 66102471
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
2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid
CID 66087131
5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
CID 66101220

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropentan-2-yl)-5-fluoro-4-iodo-2-nitrobenzene?
The IUPAC name of 1-(3-chloropentan-2-yl)-5-fluoro-4-iodo-2-nitrobenzene (CID 66101308) is 1-(3-chloropentan-2-yl)-5-fluoro-4-iodo-2-nitrobenzene.
What is the SMILES notation for 1-(3-chloropentan-2-yl)-5-fluoro-4-iodo-2-nitrobenzene?
The canonical SMILES for 1-(3-chloropentan-2-yl)-5-fluoro-4-iodo-2-nitrobenzene is CCC(Cl)C(C)c1cc(F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-chloropentan-2-yl)-5-fluoro-4-iodo-2-nitrobenzene?
The InChIKey is QEOBKGYBQMPBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFINO2/c1-3-8(12)6(2)7-4-9(13)10(14)5-11(7)15(16)17/h4-6,8H,3H2,1-2H3.
What are the key properties of 1-(3-chloropentan-2-yl)-5-fluoro-4-iodo-2-nitrobenzene?
1-(3-chloropentan-2-yl)-5-fluoro-4-iodo-2-nitrobenzene has a molecular weight of 371.58 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropentan-2-yl)-5-fluoro-4-iodo-2-nitrobenzene is sourced from PubChem (CID 66101308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).