N-(3-formyl-2-methylphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)azetidine-1-carboxamide

C15H14F6N2O3 — CID 90105368

IUPACN-(3-formyl-2-methylphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)azetidine-1-carboxamide
SMILESCc1c(C=O)cccc1NC(=O)N1CC(OC(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C15H14F6N2O3/c1-8-9(7-24)3-2-4-11(8)22-13(25)23-5-10(6-23)26-12(14(16,17)18)15(19,20)21/h2-4,7,10,12H,5-6H2,1H3,(H,22,25)
InChIKeyYDWYZJUVTJONMS-UHFFFAOYSA-N
MW384.28 g/mol
LogP3.53
Rot. Bonds4

About N-(3-formyl-2-methylphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)azetidine-1-carboxamide

N-(3-formyl-2-methylphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)azetidine-1-carboxamide (PubChem CID 90105368) has the molecular formula C15H14F6N2O3 and a molecular weight of 384.28 g/mol. Its IUPAC name is N-(3-formyl-2-methylphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)azetidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-formyl-2-methylphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)azetidine-1-carboxamide
PubChem CID90105368
Molecular FormulaC15H14F6N2O3
Molecular Weight384.28 g/mol
Exact Mass384.09
IUPAC NameN-(3-formyl-2-methylphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)azetidine-1-carboxamide
SMILESCc1c(C=O)cccc1NC(=O)N1CC(OC(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C15H14F6N2O3/c1-8-9(7-24)3-2-4-11(8)22-13(25)23-5-10(6-23)26-12(14(16,17)18)15(19,20)21/h2-4,7,10,12H,5-6H2,1H3,(H,22,25)
InChIKeyYDWYZJUVTJONMS-UHFFFAOYSA-N
XLogP3.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-formyl-2-methylphenyl)-3-(1-hydroxy-3,3-dimethylbutan-2-yl)urea
CID 90106150
1-[[2-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122086831
(3R)-N-[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-propoxypiperidine-1-carboxamide
CID 95200625
N-(3-hydroxy-2-methylphenyl)piperidine-1-carboxamide
CID 79155888
3-amino-N-[2-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 63767129
N-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]morpholine-4-carboxamide
CID 56824373
(3R)-N-[3-(difluoromethoxy)-2-methylphenyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide
CID 98349201
N-(3-formyl-2-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 90105569
3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]-N-(2,3-dimethylphenyl)piperidine-1-carboxamide
CID 163339418
(3R,4S)-N-(2-fluorophenyl)-3,4-dihydroxypyrrolidine-1-carboxamide
CID 79410579
(3R)-3-(2-amino-2-oxoethyl)-N-(3-fluoro-2-methylphenyl)piperidine-1-carboxamide
CID 99715459
(3R)-3-hydroxy-N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 75482281

Frequently Asked Questions

What is the IUPAC name of N-(3-formyl-2-methylphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)azetidine-1-carboxamide?
The IUPAC name of N-(3-formyl-2-methylphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)azetidine-1-carboxamide (CID 90105368) is N-(3-formyl-2-methylphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)azetidine-1-carboxamide.
What is the SMILES notation for N-(3-formyl-2-methylphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)azetidine-1-carboxamide?
The canonical SMILES for N-(3-formyl-2-methylphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)azetidine-1-carboxamide is Cc1c(C=O)cccc1NC(=O)N1CC(OC(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of N-(3-formyl-2-methylphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)azetidine-1-carboxamide?
The InChIKey is YDWYZJUVTJONMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6N2O3/c1-8-9(7-24)3-2-4-11(8)22-13(25)23-5-10(6-23)26-12(14(16,17)18)15(19,20)21/h2-4,7,10,12H,5-6H2,1H3,(H,22,25).
What are the key properties of N-(3-formyl-2-methylphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)azetidine-1-carboxamide?
N-(3-formyl-2-methylphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)azetidine-1-carboxamide has a molecular weight of 384.28 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-formyl-2-methylphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)azetidine-1-carboxamide is sourced from PubChem (CID 90105368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).