N-methyl-3-[4-[(3Z,5E)-5-(trifluoromethyl)hepta-3,5-dien-2-yl]piperazin-1-yl]propan-1-amine

C16H28F3N3 — CID 143130140

IUPACN-methyl-3-[4-[(3Z,5E)-5-(trifluoromethyl)hepta-3,5-dien-2-yl]piperazin-1-yl]propan-1-amine
SMILESC/C=C(\C=C/C(C)N1CCN(CCCNC)CC1)C(F)(F)F
InChIInChI=1S/C16H28F3N3/c1-4-15(16(17,18)19)7-6-14(2)22-12-10-21(11-13-22)9-5-8-20-3/h4,6-7,14,20H,5,8-13H2,1-3H3/b7-6-,15-4+
InChIKeyXMWWAMRUTAVEMZ-QGDXSJHOSA-N
MW319.42 g/mol
LogP2.67
Rot. Bonds7

About N-methyl-3-[4-[(3Z,5E)-5-(trifluoromethyl)hepta-3,5-dien-2-yl]piperazin-1-yl]propan-1-amine

N-methyl-3-[4-[(3Z,5E)-5-(trifluoromethyl)hepta-3,5-dien-2-yl]piperazin-1-yl]propan-1-amine (PubChem CID 143130140) has the molecular formula C16H28F3N3 and a molecular weight of 319.42 g/mol. Its IUPAC name is N-methyl-3-[4-[(3Z,5E)-5-(trifluoromethyl)hepta-3,5-dien-2-yl]piperazin-1-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[4-[(3Z,5E)-5-(trifluoromethyl)hepta-3,5-dien-2-yl]piperazin-1-yl]propan-1-amine
PubChem CID143130140
Molecular FormulaC16H28F3N3
Molecular Weight319.42 g/mol
Exact Mass319.22
IUPAC NameN-methyl-3-[4-[(3Z,5E)-5-(trifluoromethyl)hepta-3,5-dien-2-yl]piperazin-1-yl]propan-1-amine
SMILESC/C=C(\C=C/C(C)N1CCN(CCCNC)CC1)C(F)(F)F
InChIInChI=1S/C16H28F3N3/c1-4-15(16(17,18)19)7-6-14(2)22-12-10-21(11-13-22)9-5-8-20-3/h4,6-7,14,20H,5,8-13H2,1-3H3/b7-6-,15-4+
InChIKeyXMWWAMRUTAVEMZ-QGDXSJHOSA-N
XLogP2.67
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-[(3Z,5E)-5-(trifluoromethyl)hepta-3,5-dien-2-yl]piperazin-1-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[4-[(3Z,5E)-5-(trifluoromethyl)hepta-3,5-dien-2-yl]piperazin-1-yl]propan-1-amine (CID 143130140) is N-methyl-3-[4-[(3Z,5E)-5-(trifluoromethyl)hepta-3,5-dien-2-yl]piperazin-1-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[4-[(3Z,5E)-5-(trifluoromethyl)hepta-3,5-dien-2-yl]piperazin-1-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[4-[(3Z,5E)-5-(trifluoromethyl)hepta-3,5-dien-2-yl]piperazin-1-yl]propan-1-amine is C/C=C(\C=C/C(C)N1CCN(CCCNC)CC1)C(F)(F)F.
What is the InChIKey of N-methyl-3-[4-[(3Z,5E)-5-(trifluoromethyl)hepta-3,5-dien-2-yl]piperazin-1-yl]propan-1-amine?
The InChIKey is XMWWAMRUTAVEMZ-QGDXSJHOSA-N. The full InChI is InChI=1S/C16H28F3N3/c1-4-15(16(17,18)19)7-6-14(2)22-12-10-21(11-13-22)9-5-8-20-3/h4,6-7,14,20H,5,8-13H2,1-3H3/b7-6-,15-4+.
What are the key properties of N-methyl-3-[4-[(3Z,5E)-5-(trifluoromethyl)hepta-3,5-dien-2-yl]piperazin-1-yl]propan-1-amine?
N-methyl-3-[4-[(3Z,5E)-5-(trifluoromethyl)hepta-3,5-dien-2-yl]piperazin-1-yl]propan-1-amine has a molecular weight of 319.42 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-[(3Z,5E)-5-(trifluoromethyl)hepta-3,5-dien-2-yl]piperazin-1-yl]propan-1-amine is sourced from PubChem (CID 143130140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).