4-chloro-5-fluoro-1-N-[4-[methyl(propan-2-yl)amino]butyl]benzene-1,2-diamine

C14H23ClFN3 — CID 66077440

IUPAC4-chloro-5-fluoro-1-N-[4-[methyl(propan-2-yl)amino]butyl]benzene-1,2-diamine
SMILESCC(C)N(C)CCCCNc1cc(F)c(Cl)cc1N
InChIInChI=1S/C14H23ClFN3/c1-10(2)19(3)7-5-4-6-18-14-9-12(16)11(15)8-13(14)17/h8-10,18H,4-7,17H2,1-3H3
InChIKeyDOBXILNOFCUPSR-UHFFFAOYSA-N
MW287.81 g/mol
LogP3.59
Rot. Bonds7

About 4-chloro-5-fluoro-1-N-[4-[methyl(propan-2-yl)amino]butyl]benzene-1,2-diamine

4-chloro-5-fluoro-1-N-[4-[methyl(propan-2-yl)amino]butyl]benzene-1,2-diamine (PubChem CID 66077440) has the molecular formula C14H23ClFN3 and a molecular weight of 287.81 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-N-[4-[methyl(propan-2-yl)amino]butyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-N-[4-[methyl(propan-2-yl)amino]butyl]benzene-1,2-diamine
PubChem CID66077440
Molecular FormulaC14H23ClFN3
Molecular Weight287.81 g/mol
Exact Mass287.16
IUPAC Name4-chloro-5-fluoro-1-N-[4-[methyl(propan-2-yl)amino]butyl]benzene-1,2-diamine
SMILESCC(C)N(C)CCCCNc1cc(F)c(Cl)cc1N
InChIInChI=1S/C14H23ClFN3/c1-10(2)19(3)7-5-4-6-18-14-9-12(16)11(15)8-13(14)17/h8-10,18H,4-7,17H2,1-3H3
InChIKeyDOBXILNOFCUPSR-UHFFFAOYSA-N
XLogP3.59
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 53.59
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-fluoro-5-iodo-2-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine
CID 106036670
4-chloro-5-fluoro-2-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 106006982
4-(2-amino-4-chloro-5-fluoroanilino)butan-2-ol
CID 66077275
2-chloro-5-methyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,4-diamine
CID 106036404
4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine
CID 114097566
4-chloro-5-fluoro-2-N-octylbenzene-1,2-diamine
CID 114089067
3,5-difluoro-1-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine
CID 114139257
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-bromo-5-fluoro-1-N-(7-methyloctyl)benzene-1,2-diamine
CID 107814758
4-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-fluorobenzene-1,2-diamine
CID 66076604
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-[4-[methyl(propan-2-yl)amino]butyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-1-N-[4-[methyl(propan-2-yl)amino]butyl]benzene-1,2-diamine (CID 66077440) is 4-chloro-5-fluoro-1-N-[4-[methyl(propan-2-yl)amino]butyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-1-N-[4-[methyl(propan-2-yl)amino]butyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-1-N-[4-[methyl(propan-2-yl)amino]butyl]benzene-1,2-diamine is CC(C)N(C)CCCCNc1cc(F)c(Cl)cc1N.
What is the InChIKey of 4-chloro-5-fluoro-1-N-[4-[methyl(propan-2-yl)amino]butyl]benzene-1,2-diamine?
The InChIKey is DOBXILNOFCUPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClFN3/c1-10(2)19(3)7-5-4-6-18-14-9-12(16)11(15)8-13(14)17/h8-10,18H,4-7,17H2,1-3H3.
What are the key properties of 4-chloro-5-fluoro-1-N-[4-[methyl(propan-2-yl)amino]butyl]benzene-1,2-diamine?
4-chloro-5-fluoro-1-N-[4-[methyl(propan-2-yl)amino]butyl]benzene-1,2-diamine has a molecular weight of 287.81 g/mol, XLogP of 3.59, 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-1-N-[4-[methyl(propan-2-yl)amino]butyl]benzene-1,2-diamine is sourced from PubChem (CID 66077440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).