N-tert-butyl-N-[[(2S)-2-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methyl]hydroxylamine

C20H22F3NO2 — CID 135078232

IUPACN-tert-butyl-N-[[(2S)-2-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methyl]hydroxylamine
SMILESCC(C)(C)N(O)C(c1ccc(C(F)(F)F)cc1)[C@@]1(c2ccccc2)CO1
InChIInChI=1S/C20H22F3NO2/c1-18(2,3)24(25)17(14-9-11-16(12-10-14)20(21,22)23)19(13-26-19)15-7-5-4-6-8-15/h4-12,17,25H,13H2,1-3H3/t17?,19-/m0/s1
InChIKeyJUBKRVAKMKYQDJ-NNBQYGFHSA-N
MW365.40 g/mol
LogP5.16
Rot. Bonds4

About N-tert-butyl-N-[[(2S)-2-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methyl]hydroxylamine

N-tert-butyl-N-[[(2S)-2-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methyl]hydroxylamine (PubChem CID 135078232) has the molecular formula C20H22F3NO2 and a molecular weight of 365.40 g/mol. Its IUPAC name is N-tert-butyl-N-[[(2S)-2-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methyl]hydroxylamine.

Molecular Properties

Compound NameN-tert-butyl-N-[[(2S)-2-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methyl]hydroxylamine
PubChem CID135078232
Molecular FormulaC20H22F3NO2
Molecular Weight365.40 g/mol
Exact Mass365.16
IUPAC NameN-tert-butyl-N-[[(2S)-2-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methyl]hydroxylamine
SMILESCC(C)(C)N(O)C(c1ccc(C(F)(F)F)cc1)[C@@]1(c2ccccc2)CO1
InChIInChI=1S/C20H22F3NO2/c1-18(2,3)24(25)17(14-9-11-16(12-10-14)20(21,22)23)19(13-26-19)15-7-5-4-6-8-15/h4-12,17,25H,13H2,1-3H3/t17?,19-/m0/s1
InChIKeyJUBKRVAKMKYQDJ-NNBQYGFHSA-N
XLogP5.16
TPSA36.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.40
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[[(2S)-2-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methyl]hydroxylamine?
The IUPAC name of N-tert-butyl-N-[[(2S)-2-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methyl]hydroxylamine (CID 135078232) is N-tert-butyl-N-[[(2S)-2-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methyl]hydroxylamine.
What is the SMILES notation for N-tert-butyl-N-[[(2S)-2-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methyl]hydroxylamine?
The canonical SMILES for N-tert-butyl-N-[[(2S)-2-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methyl]hydroxylamine is CC(C)(C)N(O)C(c1ccc(C(F)(F)F)cc1)[C@@]1(c2ccccc2)CO1.
What is the InChIKey of N-tert-butyl-N-[[(2S)-2-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methyl]hydroxylamine?
The InChIKey is JUBKRVAKMKYQDJ-NNBQYGFHSA-N. The full InChI is InChI=1S/C20H22F3NO2/c1-18(2,3)24(25)17(14-9-11-16(12-10-14)20(21,22)23)19(13-26-19)15-7-5-4-6-8-15/h4-12,17,25H,13H2,1-3H3/t17?,19-/m0/s1.
What are the key properties of N-tert-butyl-N-[[(2S)-2-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methyl]hydroxylamine?
N-tert-butyl-N-[[(2S)-2-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methyl]hydroxylamine has a molecular weight of 365.40 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[[(2S)-2-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methyl]hydroxylamine is sourced from PubChem (CID 135078232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).