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

C13H10F3IN2 — CID 66102255

IUPAC2-N-[(3,4-difluorophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine
SMILESNc1cc(I)c(F)cc1NCc1ccc(F)c(F)c1
InChIInChI=1S/C13H10F3IN2/c14-8-2-1-7(3-9(8)15)6-19-13-4-10(16)11(17)5-12(13)18/h1-5,19H,6,18H2
InChIKeyXQJVRQDCGUEJGW-UHFFFAOYSA-N
MW378.14 g/mol
LogP3.90
Rot. Bonds3

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

2-N-[(3,4-difluorophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine (PubChem CID 66102255) has the molecular formula C13H10F3IN2 and a molecular weight of 378.14 g/mol. Its IUPAC name is 2-N-[(3,4-difluorophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3,4-difluorophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine
PubChem CID66102255
Molecular FormulaC13H10F3IN2
Molecular Weight378.14 g/mol
Exact Mass377.98
IUPAC Name2-N-[(3,4-difluorophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine
SMILESNc1cc(I)c(F)cc1NCc1ccc(F)c(F)c1
InChIInChI=1S/C13H10F3IN2/c14-8-2-1-7(3-9(8)15)6-19-13-4-10(16)11(17)5-12(13)18/h1-5,19H,6,18H2
InChIKeyXQJVRQDCGUEJGW-UHFFFAOYSA-N
XLogP3.90
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.14
LogP ≤ 53.90
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-fluoro-5-iodobenzene-1,2-diamine
CID 66101460
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
1-N-[(3,4-difluorophenyl)methyl]-4-fluorobenzene-1,2-diamine
CID 54965616
4-fluoro-5-iodo-2-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine
CID 66099500
2-N-[(3,4-difluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine
CID 83004452
4-fluoro-5-iodo-2-N-(1,2-oxazol-5-ylmethyl)benzene-1,2-diamine
CID 106414559
4-fluoro-5-iodo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
CID 66100905
2-N-benzyl-4,5-difluorobenzene-1,2-diamine
CID 130536602
2-chloro-4-N-[(3,4-difluorophenyl)methyl]-5-methylbenzene-1,4-diamine
CID 115554741
4-fluoro-5-iodo-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine
CID 66100103
2-N-(2,3-dimethylbutyl)-4-fluoro-5-iodobenzene-1,2-diamine
CID 66101509

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3,4-difluorophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine?
The IUPAC name of 2-N-[(3,4-difluorophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine (CID 66102255) is 2-N-[(3,4-difluorophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine.
What is the SMILES notation for 2-N-[(3,4-difluorophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine?
The canonical SMILES for 2-N-[(3,4-difluorophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine is Nc1cc(I)c(F)cc1NCc1ccc(F)c(F)c1.
What is the InChIKey of 2-N-[(3,4-difluorophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine?
The InChIKey is XQJVRQDCGUEJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3IN2/c14-8-2-1-7(3-9(8)15)6-19-13-4-10(16)11(17)5-12(13)18/h1-5,19H,6,18H2.
What are the key properties of 2-N-[(3,4-difluorophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine?
2-N-[(3,4-difluorophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine has a molecular weight of 378.14 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3,4-difluorophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine is sourced from PubChem (CID 66102255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).