1-[1-[(2,6-difluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]ethanamine;hydrochloride

C13H18ClF2IN2 — CID 120843374

IUPAC1-[1-[(2,6-difluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCN(Cc2c(F)ccc(I)c2F)C1.Cl
InChIInChI=1S/C13H17F2IN2.ClH/c1-8(17)9-4-5-18(6-9)7-10-11(14)2-3-12(16)13(10)15;/h2-3,8-9H,4-7,17H2,1H3;1H
InChIKeyWWSUNUSQQAHZQR-UHFFFAOYSA-N
MW402.65 g/mol
LogP3.16
Rot. Bonds3

About 1-[1-[(2,6-difluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]ethanamine;hydrochloride

1-[1-[(2,6-difluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]ethanamine;hydrochloride (PubChem CID 120843374) has the molecular formula C13H18ClF2IN2 and a molecular weight of 402.65 g/mol. Its IUPAC name is 1-[1-[(2,6-difluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-[(2,6-difluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]ethanamine;hydrochloride
PubChem CID120843374
Molecular FormulaC13H18ClF2IN2
Molecular Weight402.65 g/mol
Exact Mass402.02
IUPAC Name1-[1-[(2,6-difluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCN(Cc2c(F)ccc(I)c2F)C1.Cl
InChIInChI=1S/C13H17F2IN2.ClH/c1-8(17)9-4-5-18(6-9)7-10-11(14)2-3-12(16)13(10)15;/h2-3,8-9H,4-7,17H2,1H3;1H
InChIKeyWWSUNUSQQAHZQR-UHFFFAOYSA-N
XLogP3.16
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.65
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 83980773
1-[1-[(2-fluoro-5-methylphenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 104869878
[4-[(2,6-difluoro-3-iodophenyl)methyl]morpholin-2-yl]methanamine;hydrochloride
CID 120844446
(1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride
CID 71741811
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]ethanamine
CID 63848044
1-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 103975652
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 113360661
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 114166432
(3R)-1-[(2,3,6-trifluorophenyl)methyl]pyrrolidin-3-amine
CID 142326312
1-[1-[(2-ethyl-6-fluorophenyl)methyl]piperidin-4-yl]ethanamine
CID 120838232
1-[1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 120843364
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 112630040

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,6-difluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-[(2,6-difluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]ethanamine;hydrochloride (CID 120843374) is 1-[1-[(2,6-difluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-[(2,6-difluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-[(2,6-difluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]ethanamine;hydrochloride is CC(N)C1CCN(Cc2c(F)ccc(I)c2F)C1.Cl.
What is the InChIKey of 1-[1-[(2,6-difluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]ethanamine;hydrochloride?
The InChIKey is WWSUNUSQQAHZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2IN2.ClH/c1-8(17)9-4-5-18(6-9)7-10-11(14)2-3-12(16)13(10)15;/h2-3,8-9H,4-7,17H2,1H3;1H.
What are the key properties of 1-[1-[(2,6-difluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]ethanamine;hydrochloride?
1-[1-[(2,6-difluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]ethanamine;hydrochloride has a molecular weight of 402.65 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,6-difluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 120843374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).