2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine

C13H19F3N2 — CID 83208509

IUPAC2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESNC1CCCCc2cn(CCCC(F)(F)F)cc21
InChIInChI=1S/C13H19F3N2/c14-13(15,16)6-3-7-18-8-10-4-1-2-5-12(17)11(10)9-18/h8-9,12H,1-7,17H2
InChIKeyHRVDUPDNPVHZGX-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.56
Rot. Bonds3

About 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine

2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (PubChem CID 83208509) has the molecular formula C13H19F3N2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
PubChem CID83208509
Molecular FormulaC13H19F3N2
Molecular Weight260.30 g/mol
Exact Mass260.15
IUPAC Name2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESNC1CCCCc2cn(CCCC(F)(F)F)cc21
InChIInChI=1S/C13H19F3N2/c14-13(15,16)6-3-7-18-8-10-4-1-2-5-12(17)11(10)9-18/h8-9,12H,1-7,17H2
InChIKeyHRVDUPDNPVHZGX-UHFFFAOYSA-N
XLogP3.56
TPSA30.95 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 ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The IUPAC name of 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (CID 83208509) is 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.
What is the SMILES notation for 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The canonical SMILES for 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is NC1CCCCc2cn(CCCC(F)(F)F)cc21.
What is the InChIKey of 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The InChIKey is HRVDUPDNPVHZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2/c14-13(15,16)6-3-7-18-8-10-4-1-2-5-12(17)11(10)9-18/h8-9,12H,1-7,17H2.
What are the key properties of 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine has a molecular weight of 260.30 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is sourced from PubChem (CID 83208509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).