4-fluoro-5-iodo-2-(3-phenylpyrrolidin-1-yl)aniline

C16H16FIN2 — CID 66101293

IUPAC4-fluoro-5-iodo-2-(3-phenylpyrrolidin-1-yl)aniline
SMILESNc1cc(I)c(F)cc1N1CCC(c2ccccc2)C1
InChIInChI=1S/C16H16FIN2/c17-13-8-16(15(19)9-14(13)18)20-7-6-12(10-20)11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10,19H2
InChIKeyBGNHCMDMSGJJEA-UHFFFAOYSA-N
MW382.22 g/mol
LogP4.01
Rot. Bonds2

About 4-fluoro-5-iodo-2-(3-phenylpyrrolidin-1-yl)aniline

4-fluoro-5-iodo-2-(3-phenylpyrrolidin-1-yl)aniline (PubChem CID 66101293) has the molecular formula C16H16FIN2 and a molecular weight of 382.22 g/mol. Its IUPAC name is 4-fluoro-5-iodo-2-(3-phenylpyrrolidin-1-yl)aniline.

Molecular Properties

Compound Name4-fluoro-5-iodo-2-(3-phenylpyrrolidin-1-yl)aniline
PubChem CID66101293
Molecular FormulaC16H16FIN2
Molecular Weight382.22 g/mol
Exact Mass382.03
IUPAC Name4-fluoro-5-iodo-2-(3-phenylpyrrolidin-1-yl)aniline
SMILESNc1cc(I)c(F)cc1N1CCC(c2ccccc2)C1
InChIInChI=1S/C16H16FIN2/c17-13-8-16(15(19)9-14(13)18)20-7-6-12(10-20)11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10,19H2
InChIKeyBGNHCMDMSGJJEA-UHFFFAOYSA-N
XLogP4.01
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 54.01
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-iodo-2-(3-phenylpyrrolidin-1-yl)aniline?
The IUPAC name of 4-fluoro-5-iodo-2-(3-phenylpyrrolidin-1-yl)aniline (CID 66101293) is 4-fluoro-5-iodo-2-(3-phenylpyrrolidin-1-yl)aniline.
What is the SMILES notation for 4-fluoro-5-iodo-2-(3-phenylpyrrolidin-1-yl)aniline?
The canonical SMILES for 4-fluoro-5-iodo-2-(3-phenylpyrrolidin-1-yl)aniline is Nc1cc(I)c(F)cc1N1CCC(c2ccccc2)C1.
What is the InChIKey of 4-fluoro-5-iodo-2-(3-phenylpyrrolidin-1-yl)aniline?
The InChIKey is BGNHCMDMSGJJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FIN2/c17-13-8-16(15(19)9-14(13)18)20-7-6-12(10-20)11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10,19H2.
What are the key properties of 4-fluoro-5-iodo-2-(3-phenylpyrrolidin-1-yl)aniline?
4-fluoro-5-iodo-2-(3-phenylpyrrolidin-1-yl)aniline has a molecular weight of 382.22 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-iodo-2-(3-phenylpyrrolidin-1-yl)aniline is sourced from PubChem (CID 66101293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).