3-N-[[3-(difluoromethoxy)phenyl]methyl]-5-iodopyridine-2,3-diamine

C13H12F2IN3O — CID 138522608

IUPAC3-N-[[3-(difluoromethoxy)phenyl]methyl]-5-iodopyridine-2,3-diamine
SMILESNc1ncc(I)cc1NCc1cccc(OC(F)F)c1
InChIInChI=1S/C13H12F2IN3O/c14-13(15)20-10-3-1-2-8(4-10)6-18-11-5-9(16)7-19-12(11)17/h1-5,7,13,18H,6H2,(H2,17,19)
InChIKeyFQPDQNOCNJHKRD-UHFFFAOYSA-N
MW391.16 g/mol
LogP3.48
Rot. Bonds5

About 3-N-[[3-(difluoromethoxy)phenyl]methyl]-5-iodopyridine-2,3-diamine

3-N-[[3-(difluoromethoxy)phenyl]methyl]-5-iodopyridine-2,3-diamine (PubChem CID 138522608) has the molecular formula C13H12F2IN3O and a molecular weight of 391.16 g/mol. Its IUPAC name is 3-N-[[3-(difluoromethoxy)phenyl]methyl]-5-iodopyridine-2,3-diamine.

Molecular Properties

Compound Name3-N-[[3-(difluoromethoxy)phenyl]methyl]-5-iodopyridine-2,3-diamine
PubChem CID138522608
Molecular FormulaC13H12F2IN3O
Molecular Weight391.16 g/mol
Exact Mass391.00
IUPAC Name3-N-[[3-(difluoromethoxy)phenyl]methyl]-5-iodopyridine-2,3-diamine
SMILESNc1ncc(I)cc1NCc1cccc(OC(F)F)c1
InChIInChI=1S/C13H12F2IN3O/c14-13(15)20-10-3-1-2-8(4-10)6-18-11-5-9(16)7-19-12(11)17/h1-5,7,13,18H,6H2,(H2,17,19)
InChIKeyFQPDQNOCNJHKRD-UHFFFAOYSA-N
XLogP3.48
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.16
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 117281301
N-[[3-(difluoromethoxy)phenyl]methyl]-2-(difluoromethylsulfonyl)aniline
CID 133300175
N-[[3-(difluoromethoxy)phenyl]methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 50913999
5-bromo-2-[[3-(difluoromethoxy)phenyl]methyl]pyrimidine
CID 161124129
N-[[4-(difluoromethoxy)phenyl]methyl]-3-iodoaniline
CID 28977429
N-[[3-(difluoromethoxy)phenyl]methyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133278063
3-[[3-(difluoromethoxy)anilino]methyl]phenol
CID 43698912
N-[(3-bromophenyl)methyl]-3-(difluoromethoxy)aniline
CID 43698745
4-(difluoromethoxy)-N-[(3-methoxyphenyl)methyl]aniline
CID 28623734
2-[3-(difluoromethoxy)phenyl]ethanamine
CID 45091388
[3-(difluoromethoxy)phenyl]methanol
CID 2736994
N-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline
CID 133278069

Frequently Asked Questions

What is the IUPAC name of 3-N-[[3-(difluoromethoxy)phenyl]methyl]-5-iodopyridine-2,3-diamine?
The IUPAC name of 3-N-[[3-(difluoromethoxy)phenyl]methyl]-5-iodopyridine-2,3-diamine (CID 138522608) is 3-N-[[3-(difluoromethoxy)phenyl]methyl]-5-iodopyridine-2,3-diamine.
What is the SMILES notation for 3-N-[[3-(difluoromethoxy)phenyl]methyl]-5-iodopyridine-2,3-diamine?
The canonical SMILES for 3-N-[[3-(difluoromethoxy)phenyl]methyl]-5-iodopyridine-2,3-diamine is Nc1ncc(I)cc1NCc1cccc(OC(F)F)c1.
What is the InChIKey of 3-N-[[3-(difluoromethoxy)phenyl]methyl]-5-iodopyridine-2,3-diamine?
The InChIKey is FQPDQNOCNJHKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2IN3O/c14-13(15)20-10-3-1-2-8(4-10)6-18-11-5-9(16)7-19-12(11)17/h1-5,7,13,18H,6H2,(H2,17,19).
What are the key properties of 3-N-[[3-(difluoromethoxy)phenyl]methyl]-5-iodopyridine-2,3-diamine?
3-N-[[3-(difluoromethoxy)phenyl]methyl]-5-iodopyridine-2,3-diamine has a molecular weight of 391.16 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[3-(difluoromethoxy)phenyl]methyl]-5-iodopyridine-2,3-diamine is sourced from PubChem (CID 138522608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).