tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate

C14H17BrF3NO2 — CID 151316382

IUPACtert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(Br)c(F)c1C(F)F
InChIInChI=1S/C14H17BrF3NO2/c1-7(19-13(20)21-14(2,3)4)8-5-6-9(15)11(16)10(8)12(17)18/h5-7,12H,1-4H3,(H,19,20)/t7-/m1/s1
InChIKeyOFMYBBMNCPOZHY-SSDOTTSWSA-N
MW368.19 g/mol
LogP5.11
Rot. Bonds3

About tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate

tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate (PubChem CID 151316382) has the molecular formula C14H17BrF3NO2 and a molecular weight of 368.19 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate
PubChem CID151316382
Molecular FormulaC14H17BrF3NO2
Molecular Weight368.19 g/mol
Exact Mass367.04
IUPAC Nametert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(Br)c(F)c1C(F)F
InChIInChI=1S/C14H17BrF3NO2/c1-7(19-13(20)21-14(2,3)4)8-5-6-9(15)11(16)10(8)12(17)18/h5-7,12H,1-4H3,(H,19,20)/t7-/m1/s1
InChIKeyOFMYBBMNCPOZHY-SSDOTTSWSA-N
XLogP5.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.19
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate
CID 118337483
tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate
CID 162452517
tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 86730150
tert-butyl N-[1-(2-bromo-6-fluorophenyl)ethyl]carbamate
CID 155887563
tert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate
CID 162342858
tert-butyl N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate
CID 118337824
tert-butyl N-[(1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate
CID 129130083
tert-butyl N-[1-(2-bromo-4-methylsulfinylphenyl)ethyl]carbamate
CID 178013912
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
CID 53432543
[3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid
CID 70851199
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate (CID 151316382) is tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)c1ccc(Br)c(F)c1C(F)F.
What is the InChIKey of tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate?
The InChIKey is OFMYBBMNCPOZHY-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H17BrF3NO2/c1-7(19-13(20)21-14(2,3)4)8-5-6-9(15)11(16)10(8)12(17)18/h5-7,12H,1-4H3,(H,19,20)/t7-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate?
tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate has a molecular weight of 368.19 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate is sourced from PubChem (CID 151316382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).