tert-butyl N-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]carbamate

C14H16F3NO3 — CID 134961498

IUPACtert-butyl N-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc([C@@]2(C(F)(F)F)CO2)c1
InChIInChI=1S/C14H16F3NO3/c1-12(2,3)21-11(19)18-10-6-4-5-9(7-10)13(8-20-13)14(15,16)17/h4-7H,8H2,1-3H3,(H,18,19)/t13-/m1/s1
InChIKeyFYKSSGQWXVVBPY-CYBMUJFWSA-N
MW303.28 g/mol
LogP3.82
Rot. Bonds2

About tert-butyl N-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]carbamate

tert-butyl N-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]carbamate (PubChem CID 134961498) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is tert-butyl N-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]carbamate
PubChem CID134961498
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Nametert-butyl N-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc([C@@]2(C(F)(F)F)CO2)c1
InChIInChI=1S/C14H16F3NO3/c1-12(2,3)21-11(19)18-10-6-4-5-9(7-10)13(8-20-13)14(15,16)17/h4-7H,8H2,1-3H3,(H,18,19)/t13-/m1/s1
InChIKeyFYKSSGQWXVVBPY-CYBMUJFWSA-N
XLogP3.82
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acetamide, N-(4-(1-ethoxy-2,2,2-trifluoroethyl)phenyl)-
CID 3058195
benzyl N-(3-(trifluoromethyl)phenyl)carbamate
CID 5201332
benzyl N-[3-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 145969557
benzyl N-[3-(4-fluorophenyl)phenyl]carbamate
CID 145970673
tert-butylN-[2-fluoro-3-(hydroxymethyl)phenyl]carbamate
CID 68170633
tert-butyl N-{4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl}carbamate
CID 151194788
benzyl N-(3-phenylphenyl)carbamate
CID 127041070
benzyl N-(3-methylphenyl)carbamate
CID 561287
Phenyl-carbamic acid 2,2,2-trifluoro-1-phenyl-ethyl ester
CID 3697950
tert-butyl N-[3-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]carbamate
CID 134953054
N-phenyl-3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]aniline
CID 134961499
4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 20695457

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]carbamate (CID 134961498) is tert-butyl N-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc([C@@]2(C(F)(F)F)CO2)c1.
What is the InChIKey of tert-butyl N-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]carbamate?
The InChIKey is FYKSSGQWXVVBPY-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-12(2,3)21-11(19)18-10-6-4-5-9(7-10)13(8-20-13)14(15,16)17/h4-7H,8H2,1-3H3,(H,18,19)/t13-/m1/s1.
What are the key properties of tert-butyl N-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]carbamate?
tert-butyl N-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]carbamate has a molecular weight of 303.28 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]carbamate is sourced from PubChem (CID 134961498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).