2-N-(2-butoxyethyl)-4-fluoro-5-iodobenzene-1,2-diamine

C12H18FIN2O — CID 66099520

IUPAC2-N-(2-butoxyethyl)-4-fluoro-5-iodobenzene-1,2-diamine
SMILESCCCCOCCNc1cc(F)c(I)cc1N
InChIInChI=1S/C12H18FIN2O/c1-2-3-5-17-6-4-16-12-7-9(13)10(14)8-11(12)15/h7-8,16H,2-6,15H2,1H3
InChIKeyPWMFVKMRWNBWKP-UHFFFAOYSA-N
MW352.19 g/mol
LogP3.24
Rot. Bonds7

About 2-N-(2-butoxyethyl)-4-fluoro-5-iodobenzene-1,2-diamine

2-N-(2-butoxyethyl)-4-fluoro-5-iodobenzene-1,2-diamine (PubChem CID 66099520) has the molecular formula C12H18FIN2O and a molecular weight of 352.19 g/mol. Its IUPAC name is 2-N-(2-butoxyethyl)-4-fluoro-5-iodobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-butoxyethyl)-4-fluoro-5-iodobenzene-1,2-diamine
PubChem CID66099520
Molecular FormulaC12H18FIN2O
Molecular Weight352.19 g/mol
Exact Mass352.04
IUPAC Name2-N-(2-butoxyethyl)-4-fluoro-5-iodobenzene-1,2-diamine
SMILESCCCCOCCNc1cc(F)c(I)cc1N
InChIInChI=1S/C12H18FIN2O/c1-2-3-5-17-6-4-16-12-7-9(13)10(14)8-11(12)15/h7-8,16H,2-6,15H2,1H3
InChIKeyPWMFVKMRWNBWKP-UHFFFAOYSA-N
XLogP3.24
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-(2-ethoxyethyl)-4-fluoro-5-iodobenzene-1,2-diamine
CID 66101653
2-[2-(2-amino-5-fluoro-4-iodoanilino)ethoxy]ethanol
CID 66100509
4-fluoro-5-iodo-2-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine
CID 106036670
4-chloro-1-N-(2-ethoxyethyl)-5-fluorobenzene-1,2-diamine
CID 66077409
4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine
CID 66110295
N-(2-butoxyethyl)-2,3,5,6-tetrafluoroaniline
CID 107644359
4-amino-3-(2-butoxyethylamino)benzenesulfonamide
CID 82908082
4-fluoro-5-iodo-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
CID 106426519
2-(2-amino-5-fluoro-4-iodoanilino)ethylurea
CID 83115916
2-N-(2,3-dimethylbutyl)-4-fluoro-5-iodobenzene-1,2-diamine
CID 66101509
N-(2-butoxyethyl)-2-chloro-4-iodoaniline
CID 107606504
2-bromo-N-(2-butoxyethyl)-4-fluoroaniline
CID 61483215

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-butoxyethyl)-4-fluoro-5-iodobenzene-1,2-diamine?
The IUPAC name of 2-N-(2-butoxyethyl)-4-fluoro-5-iodobenzene-1,2-diamine (CID 66099520) is 2-N-(2-butoxyethyl)-4-fluoro-5-iodobenzene-1,2-diamine.
What is the SMILES notation for 2-N-(2-butoxyethyl)-4-fluoro-5-iodobenzene-1,2-diamine?
The canonical SMILES for 2-N-(2-butoxyethyl)-4-fluoro-5-iodobenzene-1,2-diamine is CCCCOCCNc1cc(F)c(I)cc1N.
What is the InChIKey of 2-N-(2-butoxyethyl)-4-fluoro-5-iodobenzene-1,2-diamine?
The InChIKey is PWMFVKMRWNBWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FIN2O/c1-2-3-5-17-6-4-16-12-7-9(13)10(14)8-11(12)15/h7-8,16H,2-6,15H2,1H3.
What are the key properties of 2-N-(2-butoxyethyl)-4-fluoro-5-iodobenzene-1,2-diamine?
2-N-(2-butoxyethyl)-4-fluoro-5-iodobenzene-1,2-diamine has a molecular weight of 352.19 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-butoxyethyl)-4-fluoro-5-iodobenzene-1,2-diamine is sourced from PubChem (CID 66099520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).