N-[[2-(3-chloro-2-fluorophenyl)-1-methylpiperidin-3-yl]methyl]cyclopropanamine

C16H22ClFN2 — CID 114488895

IUPACN-[[2-(3-chloro-2-fluorophenyl)-1-methylpiperidin-3-yl]methyl]cyclopropanamine
SMILESCN1CCCC(CNC2CC2)C1c1cccc(Cl)c1F
InChIInChI=1S/C16H22ClFN2/c1-20-9-3-4-11(10-19-12-7-8-12)16(20)13-5-2-6-14(17)15(13)18/h2,5-6,11-12,16,19H,3-4,7-10H2,1H3
InChIKeyMXTZDGNUQILLIL-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.61
Rot. Bonds4

About N-[[2-(3-chloro-2-fluorophenyl)-1-methylpiperidin-3-yl]methyl]cyclopropanamine

N-[[2-(3-chloro-2-fluorophenyl)-1-methylpiperidin-3-yl]methyl]cyclopropanamine (PubChem CID 114488895) has the molecular formula C16H22ClFN2 and a molecular weight of 296.82 g/mol. Its IUPAC name is N-[[2-(3-chloro-2-fluorophenyl)-1-methylpiperidin-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(3-chloro-2-fluorophenyl)-1-methylpiperidin-3-yl]methyl]cyclopropanamine
PubChem CID114488895
Molecular FormulaC16H22ClFN2
Molecular Weight296.82 g/mol
Exact Mass296.15
IUPAC NameN-[[2-(3-chloro-2-fluorophenyl)-1-methylpiperidin-3-yl]methyl]cyclopropanamine
SMILESCN1CCCC(CNC2CC2)C1c1cccc(Cl)c1F
InChIInChI=1S/C16H22ClFN2/c1-20-9-3-4-11(10-19-12-7-8-12)16(20)13-5-2-6-14(17)15(13)18/h2,5-6,11-12,16,19H,3-4,7-10H2,1H3
InChIKeyMXTZDGNUQILLIL-UHFFFAOYSA-N
XLogP3.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chloro-2-fluorophenyl)-1-methylpiperidin-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(3-chloro-2-fluorophenyl)-1-methylpiperidin-3-yl]methyl]cyclopropanamine (CID 114488895) is N-[[2-(3-chloro-2-fluorophenyl)-1-methylpiperidin-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(3-chloro-2-fluorophenyl)-1-methylpiperidin-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(3-chloro-2-fluorophenyl)-1-methylpiperidin-3-yl]methyl]cyclopropanamine is CN1CCCC(CNC2CC2)C1c1cccc(Cl)c1F.
What is the InChIKey of N-[[2-(3-chloro-2-fluorophenyl)-1-methylpiperidin-3-yl]methyl]cyclopropanamine?
The InChIKey is MXTZDGNUQILLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2/c1-20-9-3-4-11(10-19-12-7-8-12)16(20)13-5-2-6-14(17)15(13)18/h2,5-6,11-12,16,19H,3-4,7-10H2,1H3.
What are the key properties of N-[[2-(3-chloro-2-fluorophenyl)-1-methylpiperidin-3-yl]methyl]cyclopropanamine?
N-[[2-(3-chloro-2-fluorophenyl)-1-methylpiperidin-3-yl]methyl]cyclopropanamine has a molecular weight of 296.82 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chloro-2-fluorophenyl)-1-methylpiperidin-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 114488895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).