4-chloro-5-fluoro-2-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine

C13H20ClFN2O — CID 106006982

IUPAC4-chloro-5-fluoro-2-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
SMILESCC(C)OCCCCNc1cc(Cl)c(F)cc1N
InChIInChI=1S/C13H20ClFN2O/c1-9(2)18-6-4-3-5-17-13-7-10(14)11(15)8-12(13)16/h7-9,17H,3-6,16H2,1-2H3
InChIKeyXRDUSTYEIVMGLP-UHFFFAOYSA-N
MW274.77 g/mol
LogP3.68
Rot. Bonds7

About 4-chloro-5-fluoro-2-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine

4-chloro-5-fluoro-2-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine (PubChem CID 106006982) has the molecular formula C13H20ClFN2O and a molecular weight of 274.77 g/mol. Its IUPAC name is 4-chloro-5-fluoro-2-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-2-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
PubChem CID106006982
Molecular FormulaC13H20ClFN2O
Molecular Weight274.77 g/mol
Exact Mass274.12
IUPAC Name4-chloro-5-fluoro-2-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
SMILESCC(C)OCCCCNc1cc(Cl)c(F)cc1N
InChIInChI=1S/C13H20ClFN2O/c1-9(2)18-6-4-3-5-17-13-7-10(14)11(15)8-12(13)16/h7-9,17H,3-6,16H2,1-2H3
InChIKeyXRDUSTYEIVMGLP-UHFFFAOYSA-N
XLogP3.68
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 53.68
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'}

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Related Compounds

4-chloro-5-fluoro-2-N-octylbenzene-1,2-diamine
CID 114089067
2-amino-4-fluoro-5-(4-propan-2-yloxybutylamino)benzoic acid
CID 106014240
4-chloro-5-fluoro-1-N-[4-[methyl(propan-2-yl)amino]butyl]benzene-1,2-diamine
CID 66077440
4-methyl-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 114136517
4-bromo-5-fluoro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
CID 104758724
4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 106006879
3,6-dichloro-N-(4-propan-2-yloxybutyl)pyridazin-4-amine
CID 114137195
4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine
CID 114097566
4-(2-amino-4-chloro-5-fluoroanilino)butan-2-ol
CID 66077275
4-chloro-1-N-(2-ethoxyethyl)-5-fluorobenzene-1,2-diamine
CID 66077409
2-chloro-5-methyl-4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine
CID 104758729
5-chloro-2-(4-propan-2-yloxybutylamino)benzenecarbothioamide
CID 106010192

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-2-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-2-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine (CID 106006982) is 4-chloro-5-fluoro-2-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-2-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-2-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine is CC(C)OCCCCNc1cc(Cl)c(F)cc1N.
What is the InChIKey of 4-chloro-5-fluoro-2-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine?
The InChIKey is XRDUSTYEIVMGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2O/c1-9(2)18-6-4-3-5-17-13-7-10(14)11(15)8-12(13)16/h7-9,17H,3-6,16H2,1-2H3.
What are the key properties of 4-chloro-5-fluoro-2-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine?
4-chloro-5-fluoro-2-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine has a molecular weight of 274.77 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-2-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine is sourced from PubChem (CID 106006982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).