N-[(2-chloro-3-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

C14H18ClFN2 — CID 112651957

IUPACN-[(2-chloro-3-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESFc1cccc(CNC2CCN3CCCC23)c1Cl
InChIInChI=1S/C14H18ClFN2/c15-14-10(3-1-4-11(14)16)9-17-12-6-8-18-7-2-5-13(12)18/h1,3-4,12-13,17H,2,5-9H2
InChIKeySUUMSLDFQJXCID-UHFFFAOYSA-N
MW268.76 g/mol
LogP2.81
Rot. Bonds3

About N-[(2-chloro-3-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

N-[(2-chloro-3-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (PubChem CID 112651957) has the molecular formula C14H18ClFN2 and a molecular weight of 268.76 g/mol. Its IUPAC name is N-[(2-chloro-3-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-3-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
PubChem CID112651957
Molecular FormulaC14H18ClFN2
Molecular Weight268.76 g/mol
Exact Mass268.11
IUPAC NameN-[(2-chloro-3-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESFc1cccc(CNC2CCN3CCCC23)c1Cl
InChIInChI=1S/C14H18ClFN2/c15-14-10(3-1-4-11(14)16)9-17-12-6-8-18-7-2-5-13(12)18/h1,3-4,12-13,17H,2,5-9H2
InChIKeySUUMSLDFQJXCID-UHFFFAOYSA-N
XLogP2.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (CID 112651957) is N-[(2-chloro-3-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.
What is the SMILES notation for N-[(2-chloro-3-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The canonical SMILES for N-[(2-chloro-3-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is Fc1cccc(CNC2CCN3CCCC23)c1Cl.
What is the InChIKey of N-[(2-chloro-3-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The InChIKey is SUUMSLDFQJXCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2/c15-14-10(3-1-4-11(14)16)9-17-12-6-8-18-7-2-5-13(12)18/h1,3-4,12-13,17H,2,5-9H2.
What are the key properties of N-[(2-chloro-3-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
N-[(2-chloro-3-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine has a molecular weight of 268.76 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is sourced from PubChem (CID 112651957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).