tert-butyl N-[2-(3-bromophenyl)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate

C14H17BrF3NO3 — CID 66665702

IUPACtert-butyl N-[2-(3-bromophenyl)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)(c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C14H17BrF3NO3/c1-12(2,3)22-11(21)19-13(8-20,14(16,17)18)9-5-4-6-10(15)7-9/h4-7,20H,8H2,1-3H3,(H,19,21)
InChIKeyWYQIRSVWWOZURK-UHFFFAOYSA-N
MW384.19 g/mol
LogP3.72
Rot. Bonds3

About tert-butyl N-[2-(3-bromophenyl)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[2-(3-bromophenyl)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate (PubChem CID 66665702) has the molecular formula C14H17BrF3NO3 and a molecular weight of 384.19 g/mol. Its IUPAC name is tert-butyl N-[2-(3-bromophenyl)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-bromophenyl)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate
PubChem CID66665702
Molecular FormulaC14H17BrF3NO3
Molecular Weight384.19 g/mol
Exact Mass383.03
IUPAC Nametert-butyl N-[2-(3-bromophenyl)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)(c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C14H17BrF3NO3/c1-12(2,3)22-11(21)19-13(8-20,14(16,17)18)9-5-4-6-10(15)7-9/h4-7,20H,8H2,1-3H3,(H,19,21)
InChIKeyWYQIRSVWWOZURK-UHFFFAOYSA-N
XLogP3.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.19
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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(2R)-2-(3-bromophenyl)-2-fluoropropan-1-ol
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tert-butyl N-[1-[(3-bromobenzoyl)amino]-2-methylpropan-2-yl]carbamate
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(2S)-2-amino-2-(3-bromophenyl)propan-1-ol
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methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate
CID 125050386
tert-butyl N-[1-[3-(hydroxymethyl)phenyl]-1-phenylethyl]carbamate
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N-[(2R)-2-(3-bromophenyl)-1-hydroxypropan-2-yl]-2-chloroacetamide
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ethyl 5-[1-(3-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazole-2-carboxylate
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tert-butyl N-[2-(3-bromo-5-formylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
CID 130350024
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
2-(3-bromophenyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propanal
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-bromophenyl)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-bromophenyl)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate (CID 66665702) is tert-butyl N-[2-(3-bromophenyl)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-bromophenyl)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-bromophenyl)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CO)(c1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-(3-bromophenyl)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate?
The InChIKey is WYQIRSVWWOZURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO3/c1-12(2,3)22-11(21)19-13(8-20,14(16,17)18)9-5-4-6-10(15)7-9/h4-7,20H,8H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[2-(3-bromophenyl)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[2-(3-bromophenyl)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate has a molecular weight of 384.19 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-bromophenyl)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 66665702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).