N-[(2-chloro-1-benzofuran-3-yl)methyl]-4-fluoro-2-iodoaniline

C15H10ClFINO — CID 82759813

IUPACN-[(2-chloro-1-benzofuran-3-yl)methyl]-4-fluoro-2-iodoaniline
SMILESFc1ccc(NCc2c(Cl)oc3ccccc23)c(I)c1
InChIInChI=1S/C15H10ClFINO/c16-15-11(10-3-1-2-4-14(10)20-15)8-19-13-6-5-9(17)7-12(13)18/h1-7,19H,8H2
InChIKeyDICXARYYKTYCAP-UHFFFAOYSA-N
MW401.61 g/mol
LogP5.44
Rot. Bonds3

About N-[(2-chloro-1-benzofuran-3-yl)methyl]-4-fluoro-2-iodoaniline

N-[(2-chloro-1-benzofuran-3-yl)methyl]-4-fluoro-2-iodoaniline (PubChem CID 82759813) has the molecular formula C15H10ClFINO and a molecular weight of 401.61 g/mol. Its IUPAC name is N-[(2-chloro-1-benzofuran-3-yl)methyl]-4-fluoro-2-iodoaniline.

Molecular Properties

Compound NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-4-fluoro-2-iodoaniline
PubChem CID82759813
Molecular FormulaC15H10ClFINO
Molecular Weight401.61 g/mol
Exact Mass400.95
IUPAC NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-4-fluoro-2-iodoaniline
SMILESFc1ccc(NCc2c(Cl)oc3ccccc23)c(I)c1
InChIInChI=1S/C15H10ClFINO/c16-15-11(10-3-1-2-4-14(10)20-15)8-19-13-6-5-9(17)7-12(13)18/h1-7,19H,8H2
InChIKeyDICXARYYKTYCAP-UHFFFAOYSA-N
XLogP5.44
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.61
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-fluoroaniline
CID 82759642
4-chloro-2-iodo-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline
CID 107632422
N-[(2-chloro-1-benzofuran-3-yl)methyl]-6-fluoropyridin-3-amine
CID 103934180
N-[(2,6-difluorophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79768652
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2,6-dimethylpyridin-3-amine
CID 82760047
N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-fluoro-4-methoxyaniline
CID 82764445
N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769585
4-fluoro-2-iodo-N-(pyridin-2-ylmethyl)aniline
CID 79769623
4-[(2-chloro-1-benzofuran-3-yl)methylamino]phenol
CID 82760456
N-[(2-chloro-1-benzofuran-3-yl)methyl]-4-methylaniline
CID 82758767
N-[(2-bromophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769241
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 82757959

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-4-fluoro-2-iodoaniline?
The IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-4-fluoro-2-iodoaniline (CID 82759813) is N-[(2-chloro-1-benzofuran-3-yl)methyl]-4-fluoro-2-iodoaniline.
What is the SMILES notation for N-[(2-chloro-1-benzofuran-3-yl)methyl]-4-fluoro-2-iodoaniline?
The canonical SMILES for N-[(2-chloro-1-benzofuran-3-yl)methyl]-4-fluoro-2-iodoaniline is Fc1ccc(NCc2c(Cl)oc3ccccc23)c(I)c1.
What is the InChIKey of N-[(2-chloro-1-benzofuran-3-yl)methyl]-4-fluoro-2-iodoaniline?
The InChIKey is DICXARYYKTYCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFINO/c16-15-11(10-3-1-2-4-14(10)20-15)8-19-13-6-5-9(17)7-12(13)18/h1-7,19H,8H2.
What are the key properties of N-[(2-chloro-1-benzofuran-3-yl)methyl]-4-fluoro-2-iodoaniline?
N-[(2-chloro-1-benzofuran-3-yl)methyl]-4-fluoro-2-iodoaniline has a molecular weight of 401.61 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1-benzofuran-3-yl)methyl]-4-fluoro-2-iodoaniline is sourced from PubChem (CID 82759813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).