1-N-(4-bromo-2-ethylphenyl)-5-chloro-6-fluorobenzene-1,2,4-triamine

C14H14BrClFN3 — CID 103553340

IUPAC1-N-(4-bromo-2-ethylphenyl)-5-chloro-6-fluorobenzene-1,2,4-triamine
SMILESCCc1cc(Br)ccc1Nc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C14H14BrClFN3/c1-2-7-5-8(15)3-4-11(7)20-14-10(19)6-9(18)12(16)13(14)17/h3-6,20H,2,18-19H2,1H3
InChIKeyXSOPPWUUOYUSIA-UHFFFAOYSA-N
MW358.64 g/mol
LogP4.71
Rot. Bonds3

About 1-N-(4-bromo-2-ethylphenyl)-5-chloro-6-fluorobenzene-1,2,4-triamine

1-N-(4-bromo-2-ethylphenyl)-5-chloro-6-fluorobenzene-1,2,4-triamine (PubChem CID 103553340) has the molecular formula C14H14BrClFN3 and a molecular weight of 358.64 g/mol. Its IUPAC name is 1-N-(4-bromo-2-ethylphenyl)-5-chloro-6-fluorobenzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-(4-bromo-2-ethylphenyl)-5-chloro-6-fluorobenzene-1,2,4-triamine
PubChem CID103553340
Molecular FormulaC14H14BrClFN3
Molecular Weight358.64 g/mol
Exact Mass357.00
IUPAC Name1-N-(4-bromo-2-ethylphenyl)-5-chloro-6-fluorobenzene-1,2,4-triamine
SMILESCCc1cc(Br)ccc1Nc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C14H14BrClFN3/c1-2-7-5-8(15)3-4-11(7)20-14-10(19)6-9(18)12(16)13(14)17/h3-6,20H,2,18-19H2,1H3
InChIKeyXSOPPWUUOYUSIA-UHFFFAOYSA-N
XLogP4.71
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.64
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-N-(2-ethylphenyl)-6-fluorobenzene-1,2,4-triamine
CID 103552610
5-chloro-1-N-(2-chloro-4-methylphenyl)-6-fluorobenzene-1,2,4-triamine
CID 103552626
N-(4-bromo-2-ethylphenyl)-2,3,5,6-tetrafluoropyridin-4-amine
CID 81289293
1-N-(4-bromo-2-ethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590606
1-N-(2-bromo-5-chlorophenyl)-5-chloro-6-fluorobenzene-1,2,4-triamine
CID 103553339
5-chloro-1-N-(2,5-dimethylphenyl)-6-fluorobenzene-1,2,4-triamine
CID 103552595
3-amino-N-(4-bromo-2-ethylphenyl)-4,5-dichlorobenzamide
CID 81289576
N-(4-bromo-2-ethylphenyl)-6-fluoropyridin-2-amine
CID 81287353
4-N-(4-bromo-2-ethylphenyl)-2-ethylpyrimidine-4,6-diamine
CID 81289211
N-(4-bromo-2-ethylphenyl)-5-chloro-3-fluoropyridin-2-amine
CID 81288206
2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine
CID 62533328
2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
CID 107533888

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-2-ethylphenyl)-5-chloro-6-fluorobenzene-1,2,4-triamine?
The IUPAC name of 1-N-(4-bromo-2-ethylphenyl)-5-chloro-6-fluorobenzene-1,2,4-triamine (CID 103553340) is 1-N-(4-bromo-2-ethylphenyl)-5-chloro-6-fluorobenzene-1,2,4-triamine.
What is the SMILES notation for 1-N-(4-bromo-2-ethylphenyl)-5-chloro-6-fluorobenzene-1,2,4-triamine?
The canonical SMILES for 1-N-(4-bromo-2-ethylphenyl)-5-chloro-6-fluorobenzene-1,2,4-triamine is CCc1cc(Br)ccc1Nc1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 1-N-(4-bromo-2-ethylphenyl)-5-chloro-6-fluorobenzene-1,2,4-triamine?
The InChIKey is XSOPPWUUOYUSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClFN3/c1-2-7-5-8(15)3-4-11(7)20-14-10(19)6-9(18)12(16)13(14)17/h3-6,20H,2,18-19H2,1H3.
What are the key properties of 1-N-(4-bromo-2-ethylphenyl)-5-chloro-6-fluorobenzene-1,2,4-triamine?
1-N-(4-bromo-2-ethylphenyl)-5-chloro-6-fluorobenzene-1,2,4-triamine has a molecular weight of 358.64 g/mol, XLogP of 4.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromo-2-ethylphenyl)-5-chloro-6-fluorobenzene-1,2,4-triamine is sourced from PubChem (CID 103553340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).