benzyl N-[3-(2,3,5-trifluoroanilino)cyclobutyl]carbamate

C18H17F3N2O2 — CID 103393393

IUPACbenzyl N-[3-(2,3,5-trifluoroanilino)cyclobutyl]carbamate
SMILESO=C(NC1CC(Nc2cc(F)cc(F)c2F)C1)OCc1ccccc1
InChIInChI=1S/C18H17F3N2O2/c19-12-6-15(20)17(21)16(7-12)22-13-8-14(9-13)23-18(24)25-10-11-4-2-1-3-5-11/h1-7,13-14,22H,8-10H2,(H,23,24)
InChIKeyXPLQKQMXIBBIOD-UHFFFAOYSA-N
MW350.34 g/mol
LogP3.97
Rot. Bonds5

About benzyl N-[3-(2,3,5-trifluoroanilino)cyclobutyl]carbamate

benzyl N-[3-(2,3,5-trifluoroanilino)cyclobutyl]carbamate (PubChem CID 103393393) has the molecular formula C18H17F3N2O2 and a molecular weight of 350.34 g/mol. Its IUPAC name is benzyl N-[3-(2,3,5-trifluoroanilino)cyclobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2,3,5-trifluoroanilino)cyclobutyl]carbamate
PubChem CID103393393
Molecular FormulaC18H17F3N2O2
Molecular Weight350.34 g/mol
Exact Mass350.12
IUPAC Namebenzyl N-[3-(2,3,5-trifluoroanilino)cyclobutyl]carbamate
SMILESO=C(NC1CC(Nc2cc(F)cc(F)c2F)C1)OCc1ccccc1
InChIInChI=1S/C18H17F3N2O2/c19-12-6-15(20)17(21)16(7-12)22-13-8-14(9-13)23-18(24)25-10-11-4-2-1-3-5-11/h1-7,13-14,22H,8-10H2,(H,23,24)
InChIKeyXPLQKQMXIBBIOD-UHFFFAOYSA-N
XLogP3.97
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-[[3-(phenylmethoxycarbonylamino)cyclobutyl]amino]benzoic acid
CID 103393121
benzyl N-[3-(4-fluoro-2-methylanilino)cyclobutyl]carbamate
CID 103392833
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[3-(2-methoxyanilino)cyclobutyl]carbamate
CID 103392742
benzyl N-[3-(5-chloro-2-methoxyanilino)cyclobutyl]carbamate
CID 103392787
benzyl N-[3-[(3-fluorophenyl)methylamino]cyclobutyl]carbamate
CID 103392944
benzyl N-[3-(3,5-dichloroanilino)cyclobutyl]carbamate
CID 103392779
benzyl N-[3-(2,5-dimethoxyanilino)cyclobutyl]carbamate
CID 103392778
benzyl N-[3-(3-hydroxy-2,4-dimethylanilino)cyclobutyl]carbamate
CID 103393149
benzyl N-[3-[2-(4-fluorophenyl)ethylamino]cyclobutyl]carbamate
CID 103392750
benzyl N-[3-(3-iodoanilino)cyclobutyl]carbamate
CID 103392947
benzyl N-[3-(3-carbamoylanilino)cyclobutyl]carbamate
CID 103392870

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2,3,5-trifluoroanilino)cyclobutyl]carbamate?
The IUPAC name of benzyl N-[3-(2,3,5-trifluoroanilino)cyclobutyl]carbamate (CID 103393393) is benzyl N-[3-(2,3,5-trifluoroanilino)cyclobutyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2,3,5-trifluoroanilino)cyclobutyl]carbamate?
The canonical SMILES for benzyl N-[3-(2,3,5-trifluoroanilino)cyclobutyl]carbamate is O=C(NC1CC(Nc2cc(F)cc(F)c2F)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(2,3,5-trifluoroanilino)cyclobutyl]carbamate?
The InChIKey is XPLQKQMXIBBIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2/c19-12-6-15(20)17(21)16(7-12)22-13-8-14(9-13)23-18(24)25-10-11-4-2-1-3-5-11/h1-7,13-14,22H,8-10H2,(H,23,24).
What are the key properties of benzyl N-[3-(2,3,5-trifluoroanilino)cyclobutyl]carbamate?
benzyl N-[3-(2,3,5-trifluoroanilino)cyclobutyl]carbamate has a molecular weight of 350.34 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2,3,5-trifluoroanilino)cyclobutyl]carbamate is sourced from PubChem (CID 103393393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).