N-(3-fluorophenyl)-1-[iodo(phenyl)methyl]pyrrolidin-3-amine

C17H18FIN2 — CID 69181381

IUPACN-(3-fluorophenyl)-1-[iodo(phenyl)methyl]pyrrolidin-3-amine
SMILESFc1cccc(NC2CCN(C(I)c3ccccc3)C2)c1
InChIInChI=1S/C17H18FIN2/c18-14-7-4-8-15(11-14)20-16-9-10-21(12-16)17(19)13-5-2-1-3-6-13/h1-8,11,16-17,20H,9-10,12H2
InChIKeyYEUMFIJOPAECSQ-UHFFFAOYSA-N
MW396.25 g/mol
LogP4.45
Rot. Bonds4

About N-(3-fluorophenyl)-1-[iodo(phenyl)methyl]pyrrolidin-3-amine

N-(3-fluorophenyl)-1-[iodo(phenyl)methyl]pyrrolidin-3-amine (PubChem CID 69181381) has the molecular formula C17H18FIN2 and a molecular weight of 396.25 g/mol. Its IUPAC name is N-(3-fluorophenyl)-1-[iodo(phenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-(3-fluorophenyl)-1-[iodo(phenyl)methyl]pyrrolidin-3-amine
PubChem CID69181381
Molecular FormulaC17H18FIN2
Molecular Weight396.25 g/mol
Exact Mass396.05
IUPAC NameN-(3-fluorophenyl)-1-[iodo(phenyl)methyl]pyrrolidin-3-amine
SMILESFc1cccc(NC2CCN(C(I)c3ccccc3)C2)c1
InChIInChI=1S/C17H18FIN2/c18-14-7-4-8-15(11-14)20-16-9-10-21(12-16)17(19)13-5-2-1-3-6-13/h1-8,11,16-17,20H,9-10,12H2
InChIKeyYEUMFIJOPAECSQ-UHFFFAOYSA-N
XLogP4.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-benzyl-N-(3-fluorophenyl)pyrrolidin-3-amine
CID 29080908
1-[(4-fluorophenyl)-phenylmethyl]-N-methylpyrrolidin-3-amine
CID 115299896
1-(2-aminoethyl)-N-(3-fluorophenyl)piperidin-4-amine
CID 117027556
1-[iodo(phenyl)methyl]pyrrolidine-3-carbonitrile
CID 68788994
1-[iodo(phenyl)methyl]piperidin-4-amine
CID 19366322
3-fluoro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103560797
N-(3-fluorophenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 43762199
3-(3-fluorophenyl)-2-methyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]propanamide
CID 48862621
N-phenyl-1-(1-phenylbutyl)piperidin-4-amine
CID 70111366
N-(3-fluorophenyl)thiolan-3-amine
CID 43194212
N-[1-[1-(3-fluorophenyl)ethyl]piperidin-4-yl]benzenesulfonamide
CID 55922553
1-(4,4-dimethylpent-1-en-2-yl)-N-(3-fluorophenyl)piperidin-4-amine
CID 143593858

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-1-[iodo(phenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of N-(3-fluorophenyl)-1-[iodo(phenyl)methyl]pyrrolidin-3-amine (CID 69181381) is N-(3-fluorophenyl)-1-[iodo(phenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for N-(3-fluorophenyl)-1-[iodo(phenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for N-(3-fluorophenyl)-1-[iodo(phenyl)methyl]pyrrolidin-3-amine is Fc1cccc(NC2CCN(C(I)c3ccccc3)C2)c1.
What is the InChIKey of N-(3-fluorophenyl)-1-[iodo(phenyl)methyl]pyrrolidin-3-amine?
The InChIKey is YEUMFIJOPAECSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FIN2/c18-14-7-4-8-15(11-14)20-16-9-10-21(12-16)17(19)13-5-2-1-3-6-13/h1-8,11,16-17,20H,9-10,12H2.
What are the key properties of N-(3-fluorophenyl)-1-[iodo(phenyl)methyl]pyrrolidin-3-amine?
N-(3-fluorophenyl)-1-[iodo(phenyl)methyl]pyrrolidin-3-amine has a molecular weight of 396.25 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-1-[iodo(phenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 69181381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).