[5-(3-bromo-5-fluorophenyl)-1-methylpyrrolidin-3-yl]methanamine

C12H16BrFN2 — CID 117463198

IUPAC[5-(3-bromo-5-fluorophenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1cc(F)cc(Br)c1
InChIInChI=1S/C12H16BrFN2/c1-16-7-8(6-15)2-12(16)9-3-10(13)5-11(14)4-9/h3-5,8,12H,2,6-7,15H2,1H3
InChIKeyPLNUQLZUAJVCNB-UHFFFAOYSA-N
MW287.18 g/mol
LogP2.54
Rot. Bonds2

About [5-(3-bromo-5-fluorophenyl)-1-methylpyrrolidin-3-yl]methanamine

[5-(3-bromo-5-fluorophenyl)-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117463198) has the molecular formula C12H16BrFN2 and a molecular weight of 287.18 g/mol. Its IUPAC name is [5-(3-bromo-5-fluorophenyl)-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(3-bromo-5-fluorophenyl)-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117463198
Molecular FormulaC12H16BrFN2
Molecular Weight287.18 g/mol
Exact Mass286.05
IUPAC Name[5-(3-bromo-5-fluorophenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1cc(F)cc(Br)c1
InChIInChI=1S/C12H16BrFN2/c1-16-7-8(6-15)2-12(16)9-3-10(13)5-11(14)4-9/h3-5,8,12H,2,6-7,15H2,1H3
InChIKeyPLNUQLZUAJVCNB-UHFFFAOYSA-N
XLogP2.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[5-[3-(cyclobutylmethoxy)-5-fluorophenyl]-1-methylpyrrolidin-3-yl]methanamine
CID 117472352
5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluorobenzene-1,2-diol
CID 117353445
[5-(3-chloro-4,5-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117406207
[5-(5-bromo-2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117490471
2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4,6-difluorophenol
CID 117357605
[5-[3-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
CID 117117199
[5-[4-[(dimethylamino)methyl]-3-fluorophenyl]-1-methylpyrrolidin-3-yl]methanamine
CID 117418091
[1-methyl-5-(4-methyl-3-methylsulfanylphenyl)pyrrolidin-3-yl]methanamine
CID 117379928
5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluoro-2-methoxybenzonitrile
CID 117412655
[5-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
CID 117490871
[5-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117474992
2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-bromo-3-fluorophenol
CID 117488127

Frequently Asked Questions

What is the IUPAC name of [5-(3-bromo-5-fluorophenyl)-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-(3-bromo-5-fluorophenyl)-1-methylpyrrolidin-3-yl]methanamine (CID 117463198) is [5-(3-bromo-5-fluorophenyl)-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-(3-bromo-5-fluorophenyl)-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-(3-bromo-5-fluorophenyl)-1-methylpyrrolidin-3-yl]methanamine is CN1CC(CN)CC1c1cc(F)cc(Br)c1.
What is the InChIKey of [5-(3-bromo-5-fluorophenyl)-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is PLNUQLZUAJVCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2/c1-16-7-8(6-15)2-12(16)9-3-10(13)5-11(14)4-9/h3-5,8,12H,2,6-7,15H2,1H3.
What are the key properties of [5-(3-bromo-5-fluorophenyl)-1-methylpyrrolidin-3-yl]methanamine?
[5-(3-bromo-5-fluorophenyl)-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 287.18 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-bromo-5-fluorophenyl)-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117463198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).