4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine

C13H21FN2 — CID 103590438

IUPAC4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine
SMILESCCCCCCNc1cc(C)c(F)cc1N
InChIInChI=1S/C13H21FN2/c1-3-4-5-6-7-16-13-8-10(2)11(14)9-12(13)15/h8-9,16H,3-7,15H2,1-2H3
InChIKeyAZYOSBFEBWKRFU-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.71
Rot. Bonds6

About 4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine

4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine (PubChem CID 103590438) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is 4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine
PubChem CID103590438
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC Name4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine
SMILESCCCCCCNc1cc(C)c(F)cc1N
InChIInChI=1S/C13H21FN2/c1-3-4-5-6-7-16-13-8-10(2)11(14)9-12(13)15/h8-9,16H,3-7,15H2,1-2H3
InChIKeyAZYOSBFEBWKRFU-UHFFFAOYSA-N
XLogP3.71
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-5-fluoro-2-N-octylbenzene-1,2-diamine
CID 114089067
4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine
CID 115566269
ethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate
CID 103590466
2-(2-amino-4-fluoro-5-methylanilino)ethanesulfonamide
CID 103589964
3-(2-amino-4-fluoro-5-methylanilino)propanamide
CID 103589966
N-decyl-3-fluoro-4-methylaniline
CID 63488478
5-bromo-4-fluoro-2-methyl-N-nonylaniline
CID 107591959
3-[2-(2-amino-4-fluoro-5-methylanilino)ethylsulfanyl]propan-1-ol
CID 114171723
2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine
CID 115566164
4-fluoro-N-heptyl-2-methylaniline
CID 43129346
4-fluoro-N-hexyl-2-methylaniline
CID 28877875
N-dodecyl-4-fluoro-2-methylaniline
CID 63489528

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine?
The IUPAC name of 4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine (CID 103590438) is 4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine?
The canonical SMILES for 4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine is CCCCCCNc1cc(C)c(F)cc1N.
What is the InChIKey of 4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine?
The InChIKey is AZYOSBFEBWKRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2/c1-3-4-5-6-7-16-13-8-10(2)11(14)9-12(13)15/h8-9,16H,3-7,15H2,1-2H3.
What are the key properties of 4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine?
4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine has a molecular weight of 224.32 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine is sourced from PubChem (CID 103590438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).