N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-3-fluoro-N-methylpyridin-2-amine

C12H11BrClFN2S — CID 105383545

IUPACN-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-3-fluoro-N-methylpyridin-2-amine
SMILESCN(Cc1csc(Br)c1)c1nccc(CCl)c1F
InChIInChI=1S/C12H11BrClFN2S/c1-17(6-8-4-10(13)18-7-8)12-11(15)9(5-14)2-3-16-12/h2-4,7H,5-6H2,1H3
InChIKeyLCOGIAMIXHNYKQ-UHFFFAOYSA-N
MW349.66 g/mol
LogP4.42
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-3-fluoro-N-methylpyridin-2-amine

N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-3-fluoro-N-methylpyridin-2-amine (PubChem CID 105383545) has the molecular formula C12H11BrClFN2S and a molecular weight of 349.66 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-3-fluoro-N-methylpyridin-2-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-3-fluoro-N-methylpyridin-2-amine
PubChem CID105383545
Molecular FormulaC12H11BrClFN2S
Molecular Weight349.66 g/mol
Exact Mass347.95
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-3-fluoro-N-methylpyridin-2-amine
SMILESCN(Cc1csc(Br)c1)c1nccc(CCl)c1F
InChIInChI=1S/C12H11BrClFN2S/c1-17(6-8-4-10(13)18-7-8)12-11(15)9(5-14)2-3-16-12/h2-4,7H,5-6H2,1H3
InChIKeyLCOGIAMIXHNYKQ-UHFFFAOYSA-N
XLogP4.42
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.66
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-3-fluoro-N-methylpyridin-2-amine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-3-fluoro-N-methylpyridin-2-amine (CID 105383545) is N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-3-fluoro-N-methylpyridin-2-amine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-3-fluoro-N-methylpyridin-2-amine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-3-fluoro-N-methylpyridin-2-amine is CN(Cc1csc(Br)c1)c1nccc(CCl)c1F.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-3-fluoro-N-methylpyridin-2-amine?
The InChIKey is LCOGIAMIXHNYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClFN2S/c1-17(6-8-4-10(13)18-7-8)12-11(15)9(5-14)2-3-16-12/h2-4,7H,5-6H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-3-fluoro-N-methylpyridin-2-amine?
N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-3-fluoro-N-methylpyridin-2-amine has a molecular weight of 349.66 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-3-fluoro-N-methylpyridin-2-amine is sourced from PubChem (CID 105383545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).