(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-N-methyl-N-(4-methylpentan-2-yl)-3-(trifluoromethyl)hexa-1,3,5-trien-1-amine

C19H31F3N2 — CID 163260391

IUPAC(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-N-methyl-N-(4-methylpentan-2-yl)-3-(trifluoromethyl)hexa-1,3,5-trien-1-amine
SMILESC=C/C=C(C(=C/N(C)C(C)CC(C)C)\CCN1CCC1)/C(F)(F)F
InChIInChI=1S/C19H31F3N2/c1-6-8-18(19(20,21)22)17(9-12-24-10-7-11-24)14-23(5)16(4)13-15(2)3/h6,8,14-16H,1,7,9-13H2,2-5H3/b17-14-,18-8+
InChIKeyQEXBDKABPZMODT-RTOGSHITSA-N
MW344.47 g/mol
LogP5.01
Rot. Bonds9

About (1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-N-methyl-N-(4-methylpentan-2-yl)-3-(trifluoromethyl)hexa-1,3,5-trien-1-amine

(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-N-methyl-N-(4-methylpentan-2-yl)-3-(trifluoromethyl)hexa-1,3,5-trien-1-amine (PubChem CID 163260391) has the molecular formula C19H31F3N2 and a molecular weight of 344.47 g/mol. Its IUPAC name is (1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-N-methyl-N-(4-methylpentan-2-yl)-3-(trifluoromethyl)hexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-N-methyl-N-(4-methylpentan-2-yl)-3-(trifluoromethyl)hexa-1,3,5-trien-1-amine
PubChem CID163260391
Molecular FormulaC19H31F3N2
Molecular Weight344.47 g/mol
Exact Mass344.24
IUPAC Name(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-N-methyl-N-(4-methylpentan-2-yl)-3-(trifluoromethyl)hexa-1,3,5-trien-1-amine
SMILESC=C/C=C(C(=C/N(C)C(C)CC(C)C)\CCN1CCC1)/C(F)(F)F
InChIInChI=1S/C19H31F3N2/c1-6-8-18(19(20,21)22)17(9-12-24-10-7-11-24)14-23(5)16(4)13-15(2)3/h6,8,14-16H,1,7,9-13H2,2-5H3/b17-14-,18-8+
InChIKeyQEXBDKABPZMODT-RTOGSHITSA-N
XLogP5.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.47
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-N-methyl-N-(4-methylpentan-2-yl)-3-(trifluoromethyl)hexa-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-N-methyl-N-(4-methylpentan-2-yl)-3-(trifluoromethyl)hexa-1,3,5-trien-1-amine (CID 163260391) is (1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-N-methyl-N-(4-methylpentan-2-yl)-3-(trifluoromethyl)hexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-N-methyl-N-(4-methylpentan-2-yl)-3-(trifluoromethyl)hexa-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-N-methyl-N-(4-methylpentan-2-yl)-3-(trifluoromethyl)hexa-1,3,5-trien-1-amine is C=C/C=C(C(=C/N(C)C(C)CC(C)C)\CCN1CCC1)/C(F)(F)F.
What is the InChIKey of (1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-N-methyl-N-(4-methylpentan-2-yl)-3-(trifluoromethyl)hexa-1,3,5-trien-1-amine?
The InChIKey is QEXBDKABPZMODT-RTOGSHITSA-N. The full InChI is InChI=1S/C19H31F3N2/c1-6-8-18(19(20,21)22)17(9-12-24-10-7-11-24)14-23(5)16(4)13-15(2)3/h6,8,14-16H,1,7,9-13H2,2-5H3/b17-14-,18-8+.
What are the key properties of (1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-N-methyl-N-(4-methylpentan-2-yl)-3-(trifluoromethyl)hexa-1,3,5-trien-1-amine?
(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-N-methyl-N-(4-methylpentan-2-yl)-3-(trifluoromethyl)hexa-1,3,5-trien-1-amine has a molecular weight of 344.47 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-N-methyl-N-(4-methylpentan-2-yl)-3-(trifluoromethyl)hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 163260391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).