1-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-iodobenzene-1,2-diamine

C13H9BrF3IN2O — CID 107335757

IUPAC1-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-iodobenzene-1,2-diamine
SMILESNc1cc(I)ccc1Nc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H9BrF3IN2O/c14-9-6-8(2-4-12(9)21-13(15,16)17)20-11-3-1-7(18)5-10(11)19/h1-6,20H,19H2
InChIKeyPWDBNZLDABVFME-UHFFFAOYSA-N
MW473.03 g/mol
LogP5.28
Rot. Bonds3

About 1-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-iodobenzene-1,2-diamine

1-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-iodobenzene-1,2-diamine (PubChem CID 107335757) has the molecular formula C13H9BrF3IN2O and a molecular weight of 473.03 g/mol. Its IUPAC name is 1-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-iodobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-iodobenzene-1,2-diamine
PubChem CID107335757
Molecular FormulaC13H9BrF3IN2O
Molecular Weight473.03 g/mol
Exact Mass471.89
IUPAC Name1-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-iodobenzene-1,2-diamine
SMILESNc1cc(I)ccc1Nc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H9BrF3IN2O/c14-9-6-8(2-4-12(9)21-13(15,16)17)20-11-3-1-7(18)5-10(11)19/h1-6,20H,19H2
InChIKeyPWDBNZLDABVFME-UHFFFAOYSA-N
XLogP5.28
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.03
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-(3-bromo-4-iodophenyl)-4-iodobenzene-1,2-diamine
CID 114261880
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
2-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-2,5-diamine
CID 107335782
2-N-[3-bromo-4-(trifluoromethoxy)phenyl]-3-methylbenzene-1,2-diamine
CID 107335791
3-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrazine-2,3-diamine
CID 107336862
4-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 107336858
2-N-[3-bromo-4-(trifluoromethoxy)phenyl]-6-methylpyridine-2,5-diamine
CID 107335763
4-(2-amino-4-iodoanilino)benzene-1,2-dicarbonitrile
CID 107787081
[3-bromo-4-(trifluoromethoxy)phenyl]carbamic acid
CID 23139549
N-[3-bromo-4-(trifluoromethoxy)phenyl]-6-chloropyridin-2-amine
CID 107336659
2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide
CID 107336163
4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine
CID 26985379

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-iodobenzene-1,2-diamine?
The IUPAC name of 1-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-iodobenzene-1,2-diamine (CID 107335757) is 1-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-iodobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-iodobenzene-1,2-diamine?
The canonical SMILES for 1-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-iodobenzene-1,2-diamine is Nc1cc(I)ccc1Nc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 1-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-iodobenzene-1,2-diamine?
The InChIKey is PWDBNZLDABVFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3IN2O/c14-9-6-8(2-4-12(9)21-13(15,16)17)20-11-3-1-7(18)5-10(11)19/h1-6,20H,19H2.
What are the key properties of 1-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-iodobenzene-1,2-diamine?
1-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-iodobenzene-1,2-diamine has a molecular weight of 473.03 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-iodobenzene-1,2-diamine is sourced from PubChem (CID 107335757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).