4-tert-butyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclohexan-1-amine

C17H31F3N2 — CID 78893004

IUPAC4-tert-butyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclohexan-1-amine
SMILESCC(C)(C)C1CCC(NCC2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C17H31F3N2/c1-16(2,3)14-4-6-15(7-5-14)21-10-13-8-9-22(11-13)12-17(18,19)20/h13-15,21H,4-12H2,1-3H3
InChIKeyQWGNRJDSUYZMQH-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.07
Rot. Bonds4

About 4-tert-butyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclohexan-1-amine

4-tert-butyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclohexan-1-amine (PubChem CID 78893004) has the molecular formula C17H31F3N2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 4-tert-butyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-tert-butyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclohexan-1-amine
PubChem CID78893004
Molecular FormulaC17H31F3N2
Molecular Weight320.44 g/mol
Exact Mass320.24
IUPAC Name4-tert-butyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclohexan-1-amine
SMILESCC(C)(C)C1CCC(NCC2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C17H31F3N2/c1-16(2,3)14-4-6-15(7-5-14)21-10-13-8-9-22(11-13)12-17(18,19)20/h13-15,21H,4-12H2,1-3H3
InChIKeyQWGNRJDSUYZMQH-UHFFFAOYSA-N
XLogP4.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclohexan-1-amine?
The IUPAC name of 4-tert-butyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclohexan-1-amine (CID 78893004) is 4-tert-butyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclohexan-1-amine.
What is the SMILES notation for 4-tert-butyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclohexan-1-amine?
The canonical SMILES for 4-tert-butyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclohexan-1-amine is CC(C)(C)C1CCC(NCC2CCN(CC(F)(F)F)C2)CC1.
What is the InChIKey of 4-tert-butyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclohexan-1-amine?
The InChIKey is QWGNRJDSUYZMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N2/c1-16(2,3)14-4-6-15(7-5-14)21-10-13-8-9-22(11-13)12-17(18,19)20/h13-15,21H,4-12H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclohexan-1-amine?
4-tert-butyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclohexan-1-amine has a molecular weight of 320.44 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 78893004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).