ethane;N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine

C23H31F3N2 — CID 142130665

IUPACethane;N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine
SMILESCC.CNCCC1C2=C(C3=CCC=CC(C(F)(F)F)=C3)C=CCC=C2NC1C
InChIInChI=1S/C21H25F3N2.C2H6/c1-14-17(11-12-25-2)20-18(9-5-6-10-19(20)26-14)15-7-3-4-8-16(13-15)21(22,23)24;1-2/h4-5,7-10,13-14,17,25-26H,3,6,11-12H2,1-2H3;1-2H3
InChIKeyZWYMGRDQLJPHTJ-UHFFFAOYSA-N
MW392.51 g/mol
LogP5.75
Rot. Bonds4

About ethane;N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine

ethane;N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine (PubChem CID 142130665) has the molecular formula C23H31F3N2 and a molecular weight of 392.51 g/mol. Its IUPAC name is ethane;N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine.

Molecular Properties

Compound Nameethane;N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine
PubChem CID142130665
Molecular FormulaC23H31F3N2
Molecular Weight392.51 g/mol
Exact Mass392.24
IUPAC Nameethane;N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine
SMILESCC.CNCCC1C2=C(C3=CCC=CC(C(F)(F)F)=C3)C=CCC=C2NC1C
InChIInChI=1S/C21H25F3N2.C2H6/c1-14-17(11-12-25-2)20-18(9-5-6-10-19(20)26-14)15-7-3-4-8-16(13-15)21(22,23)24;1-2/h4-5,7-10,13-14,17,25-26H,3,6,11-12H2,1-2H3;1-2H3
InChIKeyZWYMGRDQLJPHTJ-UHFFFAOYSA-N
XLogP5.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine?
The IUPAC name of ethane;N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine (CID 142130665) is ethane;N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine.
What is the SMILES notation for ethane;N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine?
The canonical SMILES for ethane;N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine is CC.CNCCC1C2=C(C3=CCC=CC(C(F)(F)F)=C3)C=CCC=C2NC1C.
What is the InChIKey of ethane;N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine?
The InChIKey is ZWYMGRDQLJPHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2.C2H6/c1-14-17(11-12-25-2)20-18(9-5-6-10-19(20)26-14)15-7-3-4-8-16(13-15)21(22,23)24;1-2/h4-5,7-10,13-14,17,25-26H,3,6,11-12H2,1-2H3;1-2H3.
What are the key properties of ethane;N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine?
ethane;N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine has a molecular weight of 392.51 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine is sourced from PubChem (CID 142130665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).