2,2,2-trifluoro-N-[(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)methyl]ethanamine

C17H21F3N2 — CID 83984744

IUPAC2,2,2-trifluoro-N-[(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)methyl]ethanamine
SMILESCc1[nH]c2cc3c(cc2c1CNCC(F)(F)F)CCCCC3
InChIInChI=1S/C17H21F3N2/c1-11-15(9-21-10-17(18,19)20)14-7-12-5-3-2-4-6-13(12)8-16(14)22-11/h7-8,21-22H,2-6,9-10H2,1H3
InChIKeyJSBVPBZEENZPRT-UHFFFAOYSA-N
MW310.36 g/mol
LogP4.40
Rot. Bonds3

About 2,2,2-trifluoro-N-[(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)methyl]ethanamine

2,2,2-trifluoro-N-[(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)methyl]ethanamine (PubChem CID 83984744) has the molecular formula C17H21F3N2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)methyl]ethanamine
PubChem CID83984744
Molecular FormulaC17H21F3N2
Molecular Weight310.36 g/mol
Exact Mass310.17
IUPAC Name2,2,2-trifluoro-N-[(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)methyl]ethanamine
SMILESCc1[nH]c2cc3c(cc2c1CNCC(F)(F)F)CCCCC3
InChIInChI=1S/C17H21F3N2/c1-11-15(9-21-10-17(18,19)20)14-7-12-5-3-2-4-6-13(12)8-16(14)22-11/h7-8,21-22H,2-6,9-10H2,1H3
InChIKeyJSBVPBZEENZPRT-UHFFFAOYSA-N
XLogP4.40
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)methyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)methyl]ethanamine (CID 83984744) is 2,2,2-trifluoro-N-[(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)methyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)methyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)methyl]ethanamine is Cc1[nH]c2cc3c(cc2c1CNCC(F)(F)F)CCCCC3.
What is the InChIKey of 2,2,2-trifluoro-N-[(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)methyl]ethanamine?
The InChIKey is JSBVPBZEENZPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2/c1-11-15(9-21-10-17(18,19)20)14-7-12-5-3-2-4-6-13(12)8-16(14)22-11/h7-8,21-22H,2-6,9-10H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)methyl]ethanamine?
2,2,2-trifluoro-N-[(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)methyl]ethanamine has a molecular weight of 310.36 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)methyl]ethanamine is sourced from PubChem (CID 83984744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).