1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[2-(2-phenylethyl)hydrazinyl]ethyl]azetidine-1-carboxylate

C17H21F6N3O2 — CID 151837035

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[2-(2-phenylethyl)hydrazinyl]ethyl]azetidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CC(CCNNCCc2ccccc2)C1
InChIInChI=1S/C17H21F6N3O2/c18-16(19,20)14(17(21,22)23)28-15(27)26-10-13(11-26)7-9-25-24-8-6-12-4-2-1-3-5-12/h1-5,13-14,24-25H,6-11H2
InChIKeySFWINVSABCUCAZ-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.28
Rot. Bonds8

About 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[2-(2-phenylethyl)hydrazinyl]ethyl]azetidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[2-(2-phenylethyl)hydrazinyl]ethyl]azetidine-1-carboxylate (PubChem CID 151837035) has the molecular formula C17H21F6N3O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[2-(2-phenylethyl)hydrazinyl]ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[2-(2-phenylethyl)hydrazinyl]ethyl]azetidine-1-carboxylate
PubChem CID151837035
Molecular FormulaC17H21F6N3O2
Molecular Weight413.36 g/mol
Exact Mass413.15
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[2-(2-phenylethyl)hydrazinyl]ethyl]azetidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CC(CCNNCCc2ccccc2)C1
InChIInChI=1S/C17H21F6N3O2/c18-16(19,20)14(17(21,22)23)28-15(27)26-10-13(11-26)7-9-25-24-8-6-12-4-2-1-3-5-12/h1-5,13-14,24-25H,6-11H2
InChIKeySFWINVSABCUCAZ-UHFFFAOYSA-N
XLogP3.28
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[2-(2-phenylethyl)hydrazinyl]ethyl]azetidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperidine-1-carboxylate
CID 89480931
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
1,1,1,3,3,3-hexafluoropropan-2-yl 2-benzyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 166650238
1,1,1,3,3,3-hexafluoropropan-2-yl 2-phenylmethoxy-6-azaspiro[3.4]octane-6-carboxylate
CID 138619180
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate
CID 89480812
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 90465979
1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(naphthalen-1-ylsulfinylamino)methyl]pyrrolidine-1-carboxylate
CID 123626547
benzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate
CID 167732486
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 89483571
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate
CID 123818864
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[2-(2-phenylethyl)hydrazinyl]ethyl]azetidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[2-(2-phenylethyl)hydrazinyl]ethyl]azetidine-1-carboxylate (CID 151837035) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[2-(2-phenylethyl)hydrazinyl]ethyl]azetidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[2-(2-phenylethyl)hydrazinyl]ethyl]azetidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[2-(2-phenylethyl)hydrazinyl]ethyl]azetidine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(CCNNCCc2ccccc2)C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[2-(2-phenylethyl)hydrazinyl]ethyl]azetidine-1-carboxylate?
The InChIKey is SFWINVSABCUCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F6N3O2/c18-16(19,20)14(17(21,22)23)28-15(27)26-10-13(11-26)7-9-25-24-8-6-12-4-2-1-3-5-12/h1-5,13-14,24-25H,6-11H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[2-(2-phenylethyl)hydrazinyl]ethyl]azetidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[2-(2-phenylethyl)hydrazinyl]ethyl]azetidine-1-carboxylate has a molecular weight of 413.36 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[2-(2-phenylethyl)hydrazinyl]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 151837035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).