2-N-[(3-bromophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine

C13H11BrFIN2 — CID 66101460

IUPAC2-N-[(3-bromophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine
SMILESNc1cc(I)c(F)cc1NCc1cccc(Br)c1
InChIInChI=1S/C13H11BrFIN2/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
InChIKeyHBRHICQMVJMVPZ-UHFFFAOYSA-N
MW421.05 g/mol
LogP4.39
Rot. Bonds3

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

2-N-[(3-bromophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine (PubChem CID 66101460) has the molecular formula C13H11BrFIN2 and a molecular weight of 421.05 g/mol. Its IUPAC name is 2-N-[(3-bromophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3-bromophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine
PubChem CID66101460
Molecular FormulaC13H11BrFIN2
Molecular Weight421.05 g/mol
Exact Mass419.91
IUPAC Name2-N-[(3-bromophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine
SMILESNc1cc(I)c(F)cc1NCc1cccc(Br)c1
InChIInChI=1S/C13H11BrFIN2/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
InChIKeyHBRHICQMVJMVPZ-UHFFFAOYSA-N
XLogP4.39
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.05
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(3-bromophenyl)methyl]-4-chloro-5-fluorobenzene-1,2-diamine
CID 114088952
4-fluoro-5-iodo-2-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine
CID 66099500
2-N-[(3,4-difluorophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine
CID 66102255
4-[(2-amino-5-fluoro-4-iodoanilino)methyl]benzonitrile
CID 66102073
4-fluoro-5-iodo-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 66100710
2-N-benzyl-4,5-difluorobenzene-1,2-diamine
CID 130536602
4-fluoro-5-iodo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
CID 66100905
4-fluoro-5-iodo-2-N-(1,2-oxazol-5-ylmethyl)benzene-1,2-diamine
CID 106414559
N-[(3-bromophenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline
CID 63463412
1-N-[(3-bromophenyl)methyl]-2-(difluoromethyl)benzene-1,4-diamine
CID 63734257
N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline
CID 61401714
4-chloro-5-fluoro-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
CID 66077217

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-bromophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine?
The IUPAC name of 2-N-[(3-bromophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine (CID 66101460) is 2-N-[(3-bromophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine.
What is the SMILES notation for 2-N-[(3-bromophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine?
The canonical SMILES for 2-N-[(3-bromophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine is Nc1cc(I)c(F)cc1NCc1cccc(Br)c1.
What is the InChIKey of 2-N-[(3-bromophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine?
The InChIKey is HBRHICQMVJMVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFIN2/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-fluoro-5-iodobenzene-1,2-diamine?
2-N-[(3-bromophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine has a molecular weight of 421.05 g/mol, XLogP of 4.39, 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-fluoro-5-iodobenzene-1,2-diamine is sourced from PubChem (CID 66101460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).