N-[3-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-1-propan-2-ylpiperidin-4-amine

C22H33F3N2 — CID 123656616

IUPACN-[3-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-1-propan-2-ylpiperidin-4-amine
SMILESC=C(CC)c1cc(C(F)(F)F)cc(N(CC)C2CCN(C(C)C)CC2)c1C
InChIInChI=1S/C22H33F3N2/c1-7-16(5)20-13-18(22(23,24)25)14-21(17(20)6)27(8-2)19-9-11-26(12-10-19)15(3)4/h13-15,19H,5,7-12H2,1-4,6H3
InChIKeyNIUVWMPJJPJPBB-UHFFFAOYSA-N
MW382.51 g/mol
LogP6.14
Rot. Bonds6

About N-[3-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-1-propan-2-ylpiperidin-4-amine

N-[3-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-1-propan-2-ylpiperidin-4-amine (PubChem CID 123656616) has the molecular formula C22H33F3N2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[3-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-1-propan-2-ylpiperidin-4-amine.

Molecular Properties

Compound NameN-[3-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-1-propan-2-ylpiperidin-4-amine
PubChem CID123656616
Molecular FormulaC22H33F3N2
Molecular Weight382.51 g/mol
Exact Mass382.26
IUPAC NameN-[3-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-1-propan-2-ylpiperidin-4-amine
SMILESC=C(CC)c1cc(C(F)(F)F)cc(N(CC)C2CCN(C(C)C)CC2)c1C
InChIInChI=1S/C22H33F3N2/c1-7-16(5)20-13-18(22(23,24)25)14-21(17(20)6)27(8-2)19-9-11-26(12-10-19)15(3)4/h13-15,19H,5,7-12H2,1-4,6H3
InChIKeyNIUVWMPJJPJPBB-UHFFFAOYSA-N
XLogP6.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-1-propan-2-ylpiperidin-4-amine?
The IUPAC name of N-[3-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-1-propan-2-ylpiperidin-4-amine (CID 123656616) is N-[3-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-1-propan-2-ylpiperidin-4-amine.
What is the SMILES notation for N-[3-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-1-propan-2-ylpiperidin-4-amine?
The canonical SMILES for N-[3-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-1-propan-2-ylpiperidin-4-amine is C=C(CC)c1cc(C(F)(F)F)cc(N(CC)C2CCN(C(C)C)CC2)c1C.
What is the InChIKey of N-[3-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-1-propan-2-ylpiperidin-4-amine?
The InChIKey is NIUVWMPJJPJPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N2/c1-7-16(5)20-13-18(22(23,24)25)14-21(17(20)6)27(8-2)19-9-11-26(12-10-19)15(3)4/h13-15,19H,5,7-12H2,1-4,6H3.
What are the key properties of N-[3-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-1-propan-2-ylpiperidin-4-amine?
N-[3-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-1-propan-2-ylpiperidin-4-amine has a molecular weight of 382.51 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-1-propan-2-ylpiperidin-4-amine is sourced from PubChem (CID 123656616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).