4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine

C12H18ClFN2O2 — CID 114097566

IUPAC4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine
SMILESCOCCOCCCNc1cc(F)c(Cl)cc1N
InChIInChI=1S/C12H18ClFN2O2/c1-17-5-6-18-4-2-3-16-12-8-10(14)9(13)7-11(12)15/h7-8,16H,2-6,15H2,1H3
InChIKeyUMUXTWVFVNEFFH-UHFFFAOYSA-N
MW276.74 g/mol
LogP2.53
Rot. Bonds8

About 4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine

4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine (PubChem CID 114097566) has the molecular formula C12H18ClFN2O2 and a molecular weight of 276.74 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine
PubChem CID114097566
Molecular FormulaC12H18ClFN2O2
Molecular Weight276.74 g/mol
Exact Mass276.10
IUPAC Name4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine
SMILESCOCCOCCCNc1cc(F)c(Cl)cc1N
InChIInChI=1S/C12H18ClFN2O2/c1-17-5-6-18-4-2-3-16-12-8-10(14)9(13)7-11(12)15/h7-8,16H,2-6,15H2,1H3
InChIKeyUMUXTWVFVNEFFH-UHFFFAOYSA-N
XLogP2.53
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-N-(2-ethoxyethyl)-5-fluorobenzene-1,2-diamine
CID 66077409
4-(2-amino-4-chloro-5-fluoroanilino)-1-methoxybutan-2-ol
CID 114163073
4-chloro-5-fluoro-1-N-[4-[methyl(propan-2-yl)amino]butyl]benzene-1,2-diamine
CID 66077440
4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine
CID 66110295
4-chloro-5-fluoro-2-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 106006982
4-chloro-5-fluoro-2-N-octylbenzene-1,2-diamine
CID 114089067
4-ethoxy-5-fluoro-2-N-[2-(2-methoxyethoxy)ethyl]benzene-1,2-diamine
CID 63594479
tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate
CID 114517992
4-(2-amino-4-chloro-5-fluoroanilino)butan-2-ol
CID 66077275
4-chloro-1-N-ethyl-5-[2-(2-methoxyethoxy)ethoxy]benzene-1,2-diamine
CID 118213596
2-fluoro-N-[3-(2-methoxyethoxy)propyl]-5-(trifluoromethyl)aniline
CID 103409498
ethyl 2-(2-amino-4-chloro-5-fluoroanilino)acetate
CID 66079161

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine (CID 114097566) is 4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine is COCCOCCCNc1cc(F)c(Cl)cc1N.
What is the InChIKey of 4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine?
The InChIKey is UMUXTWVFVNEFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2O2/c1-17-5-6-18-4-2-3-16-12-8-10(14)9(13)7-11(12)15/h7-8,16H,2-6,15H2,1H3.
What are the key properties of 4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine?
4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine has a molecular weight of 276.74 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine is sourced from PubChem (CID 114097566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).