2-N-(2-bromo-3-chlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine

C14H13BrClFN2O — CID 103477452

IUPAC2-N-(2-bromo-3-chlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
SMILESCCOc1cc(Nc2cccc(Cl)c2Br)c(N)cc1F
InChIInChI=1S/C14H13BrClFN2O/c1-2-20-13-7-12(10(18)6-9(13)17)19-11-5-3-4-8(16)14(11)15/h3-7,19H,2,18H2,1H3
InChIKeyKMWWXZXFCJISJX-UHFFFAOYSA-N
MW359.63 g/mol
LogP4.97
Rot. Bonds4

About 2-N-(2-bromo-3-chlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine

2-N-(2-bromo-3-chlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine (PubChem CID 103477452) has the molecular formula C14H13BrClFN2O and a molecular weight of 359.63 g/mol. Its IUPAC name is 2-N-(2-bromo-3-chlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-bromo-3-chlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
PubChem CID103477452
Molecular FormulaC14H13BrClFN2O
Molecular Weight359.63 g/mol
Exact Mass357.99
IUPAC Name2-N-(2-bromo-3-chlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
SMILESCCOc1cc(Nc2cccc(Cl)c2Br)c(N)cc1F
InChIInChI=1S/C14H13BrClFN2O/c1-2-20-13-7-12(10(18)6-9(13)17)19-11-5-3-4-8(16)14(11)15/h3-7,19H,2,18H2,1H3
InChIKeyKMWWXZXFCJISJX-UHFFFAOYSA-N
XLogP4.97
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.63
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4-bromo-2,3-dichlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 107786999
1-N-(2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63592569
2-N-(2,5-dibromophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 63594469
4-(2-amino-5-ethoxy-4-fluoroanilino)-3-chlorobenzonitrile
CID 107807032
1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63593287
1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 107633706
4-ethoxy-5-fluoro-2-N-(4-fluoro-2-methylphenyl)benzene-1,2-diamine
CID 63592330
4-ethoxy-5-fluoro-2-N-(2,3,5-trifluorophenyl)benzene-1,2-diamine
CID 63591998
4-ethoxy-5-fluoro-2-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 63592152
2-N-(3-chloro-2-methylphenyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
CID 63593804
1-N-(2-bromo-3-chlorophenyl)-2-fluorobenzene-1,4-diamine
CID 103477514
2-N-(3-chloro-2-fluorophenyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
CID 63592041

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-bromo-3-chlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine?
The IUPAC name of 2-N-(2-bromo-3-chlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine (CID 103477452) is 2-N-(2-bromo-3-chlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-(2-bromo-3-chlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-(2-bromo-3-chlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine is CCOc1cc(Nc2cccc(Cl)c2Br)c(N)cc1F.
What is the InChIKey of 2-N-(2-bromo-3-chlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine?
The InChIKey is KMWWXZXFCJISJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClFN2O/c1-2-20-13-7-12(10(18)6-9(13)17)19-11-5-3-4-8(16)14(11)15/h3-7,19H,2,18H2,1H3.
What are the key properties of 2-N-(2-bromo-3-chlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine?
2-N-(2-bromo-3-chlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine has a molecular weight of 359.63 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-bromo-3-chlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 103477452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).