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

C14H12BrCl2FN2O — CID 107786999

IUPAC2-N-(4-bromo-2,3-dichlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
SMILESCCOc1cc(Nc2ccc(Br)c(Cl)c2Cl)c(N)cc1F
InChIInChI=1S/C14H12BrCl2FN2O/c1-2-21-12-6-11(9(19)5-8(12)18)20-10-4-3-7(15)13(16)14(10)17/h3-6,20H,2,19H2,1H3
InChIKeyGTIMIKJOCAISEA-UHFFFAOYSA-N
MW394.07 g/mol
LogP5.62
Rot. Bonds4

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

2-N-(4-bromo-2,3-dichlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine (PubChem CID 107786999) has the molecular formula C14H12BrCl2FN2O and a molecular weight of 394.07 g/mol. Its IUPAC name is 2-N-(4-bromo-2,3-dichlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-2,3-dichlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
PubChem CID107786999
Molecular FormulaC14H12BrCl2FN2O
Molecular Weight394.07 g/mol
Exact Mass391.95
IUPAC Name2-N-(4-bromo-2,3-dichlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
SMILESCCOc1cc(Nc2ccc(Br)c(Cl)c2Cl)c(N)cc1F
InChIInChI=1S/C14H12BrCl2FN2O/c1-2-21-12-6-11(9(19)5-8(12)18)20-10-4-3-7(15)13(16)14(10)17/h3-6,20H,2,19H2,1H3
InChIKeyGTIMIKJOCAISEA-UHFFFAOYSA-N
XLogP5.62
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.07
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-N-(2,5-dibromophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 63594469
2-N-(2-bromo-3-chlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 103477452
4-ethoxy-5-fluoro-2-N-(4-fluoro-2-methylphenyl)benzene-1,2-diamine
CID 63592330
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
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
1-N-(2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63592569
1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 107633706
1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63597815
2-N-(cyclopentylmethyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 55215889
4-ethoxy-5-fluoro-2-N-(1-phenylpropan-2-yl)benzene-1,2-diamine
CID 63593773

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-2,3-dichlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine?
The IUPAC name of 2-N-(4-bromo-2,3-dichlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine (CID 107786999) is 2-N-(4-bromo-2,3-dichlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-(4-bromo-2,3-dichlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-(4-bromo-2,3-dichlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine is CCOc1cc(Nc2ccc(Br)c(Cl)c2Cl)c(N)cc1F.
What is the InChIKey of 2-N-(4-bromo-2,3-dichlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine?
The InChIKey is GTIMIKJOCAISEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2FN2O/c1-2-21-12-6-11(9(19)5-8(12)18)20-10-4-3-7(15)13(16)14(10)17/h3-6,20H,2,19H2,1H3.
What are the key properties of 2-N-(4-bromo-2,3-dichlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine?
2-N-(4-bromo-2,3-dichlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine has a molecular weight of 394.07 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromo-2,3-dichlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 107786999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).