2-N-[(3-bromophenyl)methyl]-4-chloro-5-fluorobenzene-1,2-diamine

C13H11BrClFN2 — CID 114088952

IUPAC2-N-[(3-bromophenyl)methyl]-4-chloro-5-fluorobenzene-1,2-diamine
SMILESNc1cc(F)c(Cl)cc1NCc1cccc(Br)c1
InChIInChI=1S/C13H11BrClFN2/c14-9-3-1-2-8(4-9)7-18-13-5-10(15)11(16)6-12(13)17/h1-6,18H,7,17H2
InChIKeyFVIFTHSQGROVNN-UHFFFAOYSA-N
MW329.60 g/mol
LogP4.44
Rot. Bonds3

About 2-N-[(3-bromophenyl)methyl]-4-chloro-5-fluorobenzene-1,2-diamine

2-N-[(3-bromophenyl)methyl]-4-chloro-5-fluorobenzene-1,2-diamine (PubChem CID 114088952) has the molecular formula C13H11BrClFN2 and a molecular weight of 329.60 g/mol. Its IUPAC name is 2-N-[(3-bromophenyl)methyl]-4-chloro-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3-bromophenyl)methyl]-4-chloro-5-fluorobenzene-1,2-diamine
PubChem CID114088952
Molecular FormulaC13H11BrClFN2
Molecular Weight329.60 g/mol
Exact Mass327.98
IUPAC Name2-N-[(3-bromophenyl)methyl]-4-chloro-5-fluorobenzene-1,2-diamine
SMILESNc1cc(F)c(Cl)cc1NCc1cccc(Br)c1
InChIInChI=1S/C13H11BrClFN2/c14-9-3-1-2-8(4-9)7-18-13-5-10(15)11(16)6-12(13)17/h1-6,18H,7,17H2
InChIKeyFVIFTHSQGROVNN-UHFFFAOYSA-N
XLogP4.44
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.60
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(3-bromophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine
CID 66101460
1-N-benzyl-4-chloro-5-fluorobenzene-1,2-diamine
CID 66079323
4-chloro-5-fluoro-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
CID 66077217
2-N-benzyl-4,5-difluorobenzene-1,2-diamine
CID 130536602
4-chloro-5-fluoro-1-N-[(2-fluorophenyl)methyl]benzene-1,2-diamine
CID 66079324
N-[(3-bromophenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline
CID 63463412
4-bromo-2-N-[(4-chlorophenyl)methyl]benzene-1,2-diamine
CID 65343289
2-N-[(3-chlorophenyl)methyl]-4-fluorobenzene-1,2-diamine
CID 55086539
N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline
CID 61401714
1-N-[(3-bromophenyl)methyl]-2-(difluoromethyl)benzene-1,4-diamine
CID 63734257
2-chloro-4-N-[(3-fluorophenyl)methyl]-5-methylbenzene-1,4-diamine
CID 113334152
4-amino-3-[(3-bromophenyl)methylamino]-N-methylbenzamide
CID 63357345

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-bromophenyl)methyl]-4-chloro-5-fluorobenzene-1,2-diamine?
The IUPAC name of 2-N-[(3-bromophenyl)methyl]-4-chloro-5-fluorobenzene-1,2-diamine (CID 114088952) is 2-N-[(3-bromophenyl)methyl]-4-chloro-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-[(3-bromophenyl)methyl]-4-chloro-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-[(3-bromophenyl)methyl]-4-chloro-5-fluorobenzene-1,2-diamine is Nc1cc(F)c(Cl)cc1NCc1cccc(Br)c1.
What is the InChIKey of 2-N-[(3-bromophenyl)methyl]-4-chloro-5-fluorobenzene-1,2-diamine?
The InChIKey is FVIFTHSQGROVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFN2/c14-9-3-1-2-8(4-9)7-18-13-5-10(15)11(16)6-12(13)17/h1-6,18H,7,17H2.
What are the key properties of 2-N-[(3-bromophenyl)methyl]-4-chloro-5-fluorobenzene-1,2-diamine?
2-N-[(3-bromophenyl)methyl]-4-chloro-5-fluorobenzene-1,2-diamine has a molecular weight of 329.60 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-bromophenyl)methyl]-4-chloro-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 114088952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).