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

C19H25F3N2 — CID 83984742

IUPAC1-(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
SMILESCc1[nH]c2cc3c(cc2c1CC(C)NCC(F)(F)F)CCCCC3
InChIInChI=1S/C19H25F3N2/c1-12(23-11-19(20,21)22)8-16-13(2)24-18-10-15-7-5-3-4-6-14(15)9-17(16)18/h9-10,12,23-24H,3-8,11H2,1-2H3
InChIKeyVLSPETFZRKHRGJ-UHFFFAOYSA-N
MW338.42 g/mol
LogP4.83
Rot. Bonds4

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

1-(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine (PubChem CID 83984742) has the molecular formula C19H25F3N2 and a molecular weight of 338.42 g/mol. Its IUPAC name is 1-(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine.

Molecular Properties

Compound Name1-(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
PubChem CID83984742
Molecular FormulaC19H25F3N2
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name1-(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
SMILESCc1[nH]c2cc3c(cc2c1CC(C)NCC(F)(F)F)CCCCC3
InChIInChI=1S/C19H25F3N2/c1-12(23-11-19(20,21)22)8-16-13(2)24-18-10-15-7-5-3-4-6-14(15)9-17(16)18/h9-10,12,23-24H,3-8,11H2,1-2H3
InChIKeyVLSPETFZRKHRGJ-UHFFFAOYSA-N
XLogP4.83
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 54.83
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 1-(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine?
The IUPAC name of 1-(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine (CID 83984742) is 1-(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine.
What is the SMILES notation for 1-(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine?
The canonical SMILES for 1-(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine is Cc1[nH]c2cc3c(cc2c1CC(C)NCC(F)(F)F)CCCCC3.
What is the InChIKey of 1-(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine?
The InChIKey is VLSPETFZRKHRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2/c1-12(23-11-19(20,21)22)8-16-13(2)24-18-10-15-7-5-3-4-6-14(15)9-17(16)18/h9-10,12,23-24H,3-8,11H2,1-2H3.
What are the key properties of 1-(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine?
1-(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine has a molecular weight of 338.42 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine is sourced from PubChem (CID 83984742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).