tert-butyl N-[(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]-N-methylcarbamate

C15H19F4NO3 — CID 86705525

IUPACtert-butyl N-[(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]-N-methylcarbamate
SMILESCN(C[C@H](O)c1ccc(C(F)(F)F)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19F4NO3/c1-14(2,3)23-13(22)20(4)8-12(21)9-5-6-10(11(16)7-9)15(17,18)19/h5-7,12,21H,8H2,1-4H3/t12-/m0/s1
InChIKeyQVTNQZNOTAMHSV-LBPRGKRZSA-N
MW337.31 g/mol
LogP3.74
Rot. Bonds3

About tert-butyl N-[(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]-N-methylcarbamate

tert-butyl N-[(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]-N-methylcarbamate (PubChem CID 86705525) has the molecular formula C15H19F4NO3 and a molecular weight of 337.31 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]-N-methylcarbamate
PubChem CID86705525
Molecular FormulaC15H19F4NO3
Molecular Weight337.31 g/mol
Exact Mass337.13
IUPAC Nametert-butyl N-[(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]-N-methylcarbamate
SMILESCN(C[C@H](O)c1ccc(C(F)(F)F)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19F4NO3/c1-14(2,3)23-13(22)20(4)8-12(21)9-5-6-10(11(16)7-9)15(17,18)19/h5-7,12,21H,8H2,1-4H3/t12-/m0/s1
InChIKeyQVTNQZNOTAMHSV-LBPRGKRZSA-N
XLogP3.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(2-fluorophenyl)acetate
CID 67439101
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-fluorobenzoate
CID 67441214
tert-butyl N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885371
tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate
CID 121230643
1-[3-fluoro-4-(trifluoromethyl)phenyl]pentan-1-ol
CID 107287355
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-chlorobenzenesulfonate
CID 87401513
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-phenylpropanoate
CID 67438948
tert-butyl N-[1-(3,4-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788322
tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4-dimethoxybenzoate
CID 67440875
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(4-propan-2-ylphenyl)acetate
CID 67439787
1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-ol
CID 107292089

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]-N-methylcarbamate (CID 86705525) is tert-butyl N-[(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]-N-methylcarbamate is CN(C[C@H](O)c1ccc(C(F)(F)F)c(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]-N-methylcarbamate?
The InChIKey is QVTNQZNOTAMHSV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19F4NO3/c1-14(2,3)23-13(22)20(4)8-12(21)9-5-6-10(11(16)7-9)15(17,18)19/h5-7,12,21H,8H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]-N-methylcarbamate?
tert-butyl N-[(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]-N-methylcarbamate has a molecular weight of 337.31 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]-N-methylcarbamate is sourced from PubChem (CID 86705525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).