N-methyl-2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine

C13H19F3N2 — CID 83208465

IUPACN-methyl-2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCNC1CCCCc2cn(CCC(F)(F)F)cc21
InChIInChI=1S/C13H19F3N2/c1-17-12-5-3-2-4-10-8-18(9-11(10)12)7-6-13(14,15)16/h8-9,12,17H,2-7H2,1H3
InChIKeyHQZUTYYMXAQSPA-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.43
Rot. Bonds3

About N-methyl-2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine

N-methyl-2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (PubChem CID 83208465) has the molecular formula C13H19F3N2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-methyl-2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.

Molecular Properties

Compound NameN-methyl-2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
PubChem CID83208465
Molecular FormulaC13H19F3N2
Molecular Weight260.30 g/mol
Exact Mass260.15
IUPAC NameN-methyl-2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCNC1CCCCc2cn(CCC(F)(F)F)cc21
InChIInChI=1S/C13H19F3N2/c1-17-12-5-3-2-4-10-8-18(9-11(10)12)7-6-13(14,15)16/h8-9,12,17H,2-7H2,1H3
InChIKeyHQZUTYYMXAQSPA-UHFFFAOYSA-N
XLogP3.43
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The IUPAC name of N-methyl-2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (CID 83208465) is N-methyl-2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.
What is the SMILES notation for N-methyl-2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The canonical SMILES for N-methyl-2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is CNC1CCCCc2cn(CCC(F)(F)F)cc21.
What is the InChIKey of N-methyl-2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The InChIKey is HQZUTYYMXAQSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2/c1-17-12-5-3-2-4-10-8-18(9-11(10)12)7-6-13(14,15)16/h8-9,12,17H,2-7H2,1H3.
What are the key properties of N-methyl-2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
N-methyl-2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine has a molecular weight of 260.30 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is sourced from PubChem (CID 83208465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).