N-[(2,6-difluorophenyl)methyl]-4-fluoro-2-iodoaniline

C13H9F3IN — CID 79768652

IUPACN-[(2,6-difluorophenyl)methyl]-4-fluoro-2-iodoaniline
SMILESFc1ccc(NCc2c(F)cccc2F)c(I)c1
InChIInChI=1S/C13H9F3IN/c14-8-4-5-13(12(17)6-8)18-7-9-10(15)2-1-3-11(9)16/h1-6,18H,7H2
InChIKeyQSVJKQQADANJAG-UHFFFAOYSA-N
MW363.12 g/mol
LogP4.32
Rot. Bonds3

About N-[(2,6-difluorophenyl)methyl]-4-fluoro-2-iodoaniline

N-[(2,6-difluorophenyl)methyl]-4-fluoro-2-iodoaniline (PubChem CID 79768652) has the molecular formula C13H9F3IN and a molecular weight of 363.12 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-4-fluoro-2-iodoaniline.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-4-fluoro-2-iodoaniline
PubChem CID79768652
Molecular FormulaC13H9F3IN
Molecular Weight363.12 g/mol
Exact Mass362.97
IUPAC NameN-[(2,6-difluorophenyl)methyl]-4-fluoro-2-iodoaniline
SMILESFc1ccc(NCc2c(F)cccc2F)c(I)c1
InChIInChI=1S/C13H9F3IN/c14-8-4-5-13(12(17)6-8)18-7-9-10(15)2-1-3-11(9)16/h1-6,18H,7H2
InChIKeyQSVJKQQADANJAG-UHFFFAOYSA-N
XLogP4.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.12
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-bromo-2-pyridinyl)methyl]-4-fluoro-2-iodoaniline
CID 112582493
4-fluoro-2-iodo-N-[(4-iodophenyl)methyl]aniline
CID 79769495
1-(2,6-difluorophenyl)-2-(4-fluoro-2-iodoanilino)ethanol
CID 79769099
N-[(2,6-difluorophenyl)methyl]-2-ethoxy-4-fluoroaniline
CID 43730035
N-[(2-bromophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769241
N-[(2-chloro-1-benzofuran-3-yl)methyl]-4-fluoro-2-iodoaniline
CID 82759813
4-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-2-iodoaniline
CID 79768402
N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769585
4-fluoro-2-iodo-N-[(3-methoxyphenyl)methyl]aniline
CID 79768483
N-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-2-iodoaniline
CID 81436731
4-fluoro-2-iodo-N-(pyridin-2-ylmethyl)aniline
CID 79769623
4-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-2-iodoaniline
CID 79768891

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-4-fluoro-2-iodoaniline?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-4-fluoro-2-iodoaniline (CID 79768652) is N-[(2,6-difluorophenyl)methyl]-4-fluoro-2-iodoaniline.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-4-fluoro-2-iodoaniline?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-4-fluoro-2-iodoaniline is Fc1ccc(NCc2c(F)cccc2F)c(I)c1.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-4-fluoro-2-iodoaniline?
The InChIKey is QSVJKQQADANJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3IN/c14-8-4-5-13(12(17)6-8)18-7-9-10(15)2-1-3-11(9)16/h1-6,18H,7H2.
What are the key properties of N-[(2,6-difluorophenyl)methyl]-4-fluoro-2-iodoaniline?
N-[(2,6-difluorophenyl)methyl]-4-fluoro-2-iodoaniline has a molecular weight of 363.12 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-4-fluoro-2-iodoaniline is sourced from PubChem (CID 79768652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).