tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide

C16H32F3IN4O2 — CID 109472658

IUPACtert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(NC(=O)OC(C)(C)C)C(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C16H31F3N4O2.HI/c1-7-20-13(21-9-8-16(17,18)19)22-10-12(11(2)3)23-14(24)25-15(4,5)6;/h11-12H,7-10H2,1-6H3,(H,23,24)(H2,20,21,22);1H
InChIKeyFXNAKNRFEOTFIR-UHFFFAOYSA-N
MW496.36 g/mol
LogP3.66
Rot. Bonds7

About tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide

tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide (PubChem CID 109472658) has the molecular formula C16H32F3IN4O2 and a molecular weight of 496.36 g/mol. Its IUPAC name is tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
PubChem CID109472658
Molecular FormulaC16H32F3IN4O2
Molecular Weight496.36 g/mol
Exact Mass496.15
IUPAC Nametert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(NC(=O)OC(C)(C)C)C(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C16H31F3N4O2.HI/c1-7-20-13(21-9-8-16(17,18)19)22-10-12(11(2)3)23-14(24)25-15(4,5)6;/h11-12H,7-10H2,1-6H3,(H,23,24)(H2,20,21,22);1H
InChIKeyFXNAKNRFEOTFIR-UHFFFAOYSA-N
XLogP3.66
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide 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 tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide (CID 109472658) is tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide is CCN/C(=N\CC(NC(=O)OC(C)(C)C)C(C)C)NCCC(F)(F)F.I.
What is the InChIKey of tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide?
The InChIKey is FXNAKNRFEOTFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4O2.HI/c1-7-20-13(21-9-8-16(17,18)19)22-10-12(11(2)3)23-14(24)25-15(4,5)6;/h11-12H,7-10H2,1-6H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide?
tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide has a molecular weight of 496.36 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 109472658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).