4-chloro-5-fluoro-2-N-octylbenzene-1,2-diamine

C14H22ClFN2 — CID 114089067

IUPAC4-chloro-5-fluoro-2-N-octylbenzene-1,2-diamine
SMILESCCCCCCCCNc1cc(Cl)c(F)cc1N
InChIInChI=1S/C14H22ClFN2/c1-2-3-4-5-6-7-8-18-14-9-11(15)12(16)10-13(14)17/h9-10,18H,2-8,17H2,1H3
InChIKeyUCESHTCVHHZRFB-UHFFFAOYSA-N
MW272.80 g/mol
LogP4.83
Rot. Bonds8

About 4-chloro-5-fluoro-2-N-octylbenzene-1,2-diamine

4-chloro-5-fluoro-2-N-octylbenzene-1,2-diamine (PubChem CID 114089067) has the molecular formula C14H22ClFN2 and a molecular weight of 272.80 g/mol. Its IUPAC name is 4-chloro-5-fluoro-2-N-octylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-2-N-octylbenzene-1,2-diamine
PubChem CID114089067
Molecular FormulaC14H22ClFN2
Molecular Weight272.80 g/mol
Exact Mass272.15
IUPAC Name4-chloro-5-fluoro-2-N-octylbenzene-1,2-diamine
SMILESCCCCCCCCNc1cc(Cl)c(F)cc1N
InChIInChI=1S/C14H22ClFN2/c1-2-3-4-5-6-7-8-18-14-9-11(15)12(16)10-13(14)17/h9-10,18H,2-8,17H2,1H3
InChIKeyUCESHTCVHHZRFB-UHFFFAOYSA-N
XLogP4.83
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 54.83
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'}

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Related Compounds

4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine
CID 103590438
4-chloro-5-fluoro-2-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 106006982
4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine
CID 115566269
2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine
CID 115566164
4-chloro-2-fluoro-N-heptylaniline
CID 43716552
3-chloro-N-decyl-4-fluoroaniline
CID 83108687
4-chloro-5-fluoro-1-N-[4-[methyl(propan-2-yl)amino]butyl]benzene-1,2-diamine
CID 66077440
4-chloro-1-N-(2-ethoxyethyl)-5-fluorobenzene-1,2-diamine
CID 66077409
2,4-dichloro-N-decylaniline
CID 63489638
2,5-dichloro-4-methyl-N-octylaniline
CID 113445759
4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine
CID 114097566
4-chloro-5-fluoro-2-N-(3-methylbut-2-enyl)benzene-1,2-diamine
CID 106182472

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-2-N-octylbenzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-2-N-octylbenzene-1,2-diamine (CID 114089067) is 4-chloro-5-fluoro-2-N-octylbenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-2-N-octylbenzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-2-N-octylbenzene-1,2-diamine is CCCCCCCCNc1cc(Cl)c(F)cc1N.
What is the InChIKey of 4-chloro-5-fluoro-2-N-octylbenzene-1,2-diamine?
The InChIKey is UCESHTCVHHZRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClFN2/c1-2-3-4-5-6-7-8-18-14-9-11(15)12(16)10-13(14)17/h9-10,18H,2-8,17H2,1H3.
What are the key properties of 4-chloro-5-fluoro-2-N-octylbenzene-1,2-diamine?
4-chloro-5-fluoro-2-N-octylbenzene-1,2-diamine has a molecular weight of 272.80 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-2-N-octylbenzene-1,2-diamine is sourced from PubChem (CID 114089067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).