1-[5-[(Z)-2-(ethylamino)prop-1-enyl]-8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]-N-(trifluoromethyl)hexan-3-amine

C19H29F3N4 — CID 134177921

IUPAC1-[5-[(Z)-2-(ethylamino)prop-1-enyl]-8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]-N-(trifluoromethyl)hexan-3-amine
SMILESCCCC(CCc1cc(/C=C(/C)NCC)c2[nH]n(C)c2c1)NC(F)(F)F
InChIInChI=1S/C19H29F3N4/c1-5-7-16(24-19(20,21)22)9-8-14-11-15(10-13(3)23-6-2)18-17(12-14)26(4)25-18/h10-12,16,23-25H,5-9H2,1-4H3/b13-10-
InChIKeyVNUATKINYRINHA-RAXLEYEMSA-N
MW370.46 g/mol
LogP4.69
Rot. Bonds9

About 1-[5-[(Z)-2-(ethylamino)prop-1-enyl]-8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]-N-(trifluoromethyl)hexan-3-amine

1-[5-[(Z)-2-(ethylamino)prop-1-enyl]-8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]-N-(trifluoromethyl)hexan-3-amine (PubChem CID 134177921) has the molecular formula C19H29F3N4 and a molecular weight of 370.46 g/mol. Its IUPAC name is 1-[5-[(Z)-2-(ethylamino)prop-1-enyl]-8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]-N-(trifluoromethyl)hexan-3-amine.

Molecular Properties

Compound Name1-[5-[(Z)-2-(ethylamino)prop-1-enyl]-8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]-N-(trifluoromethyl)hexan-3-amine
PubChem CID134177921
Molecular FormulaC19H29F3N4
Molecular Weight370.46 g/mol
Exact Mass370.23
IUPAC Name1-[5-[(Z)-2-(ethylamino)prop-1-enyl]-8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]-N-(trifluoromethyl)hexan-3-amine
SMILESCCCC(CCc1cc(/C=C(/C)NCC)c2[nH]n(C)c2c1)NC(F)(F)F
InChIInChI=1S/C19H29F3N4/c1-5-7-16(24-19(20,21)22)9-8-14-11-15(10-13(3)23-6-2)18-17(12-14)26(4)25-18/h10-12,16,23-25H,5-9H2,1-4H3/b13-10-
InChIKeyVNUATKINYRINHA-RAXLEYEMSA-N
XLogP4.69
TPSA44.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-[5-[(Z)-2-(ethylamino)prop-1-enyl]-8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]-N-(trifluoromethyl)hexan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(Z)-2-(ethylamino)prop-1-enyl]-8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]-N-(trifluoromethyl)hexan-3-amine?
The IUPAC name of 1-[5-[(Z)-2-(ethylamino)prop-1-enyl]-8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]-N-(trifluoromethyl)hexan-3-amine (CID 134177921) is 1-[5-[(Z)-2-(ethylamino)prop-1-enyl]-8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]-N-(trifluoromethyl)hexan-3-amine.
What is the SMILES notation for 1-[5-[(Z)-2-(ethylamino)prop-1-enyl]-8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]-N-(trifluoromethyl)hexan-3-amine?
The canonical SMILES for 1-[5-[(Z)-2-(ethylamino)prop-1-enyl]-8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]-N-(trifluoromethyl)hexan-3-amine is CCCC(CCc1cc(/C=C(/C)NCC)c2[nH]n(C)c2c1)NC(F)(F)F.
What is the InChIKey of 1-[5-[(Z)-2-(ethylamino)prop-1-enyl]-8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]-N-(trifluoromethyl)hexan-3-amine?
The InChIKey is VNUATKINYRINHA-RAXLEYEMSA-N. The full InChI is InChI=1S/C19H29F3N4/c1-5-7-16(24-19(20,21)22)9-8-14-11-15(10-13(3)23-6-2)18-17(12-14)26(4)25-18/h10-12,16,23-25H,5-9H2,1-4H3/b13-10-.
What are the key properties of 1-[5-[(Z)-2-(ethylamino)prop-1-enyl]-8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]-N-(trifluoromethyl)hexan-3-amine?
1-[5-[(Z)-2-(ethylamino)prop-1-enyl]-8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]-N-(trifluoromethyl)hexan-3-amine has a molecular weight of 370.46 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(Z)-2-(ethylamino)prop-1-enyl]-8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]-N-(trifluoromethyl)hexan-3-amine is sourced from PubChem (CID 134177921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).