tert-butyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate

C16H21BrF3NO4 — CID 171885986

IUPACtert-butyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C16H21BrF3NO4/c1-15(2,3)25-14(24)21-7-6-12(22)13(23)9-4-5-11(17)10(8-9)16(18,19)20/h4-5,8,12-13,22-23H,6-7H2,1-3H3,(H,21,24)
InChIKeySXMPGNLPJDOBDB-UHFFFAOYSA-N
MW428.25 g/mol
LogP3.78
Rot. Bonds5

About tert-butyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate

tert-butyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate (PubChem CID 171885986) has the molecular formula C16H21BrF3NO4 and a molecular weight of 428.25 g/mol. Its IUPAC name is tert-butyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
PubChem CID171885986
Molecular FormulaC16H21BrF3NO4
Molecular Weight428.25 g/mol
Exact Mass427.06
IUPAC Nametert-butyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C16H21BrF3NO4/c1-15(2,3)25-14(24)21-7-6-12(22)13(23)9-4-5-11(17)10(8-9)16(18,19)20/h4-5,8,12-13,22-23H,6-7H2,1-3H3,(H,21,24)
InChIKeySXMPGNLPJDOBDB-UHFFFAOYSA-N
XLogP3.78
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.25
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid
CID 171885782
tert-butyl N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885371
tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 171885432
9H-fluoren-9-ylmethyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887778
tert-butyl N-[4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884447
tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279
tert-butyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884743
tert-butyl N-[2,3-dihydroxy-3-[3-methyl-4-(trifluoromethyl)phenyl]propyl]carbamate
CID 170832625
tert-butyl N-[4-(6-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171885899
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate
CID 171885390

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate (CID 171885986) is tert-butyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The InChIKey is SXMPGNLPJDOBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF3NO4/c1-15(2,3)25-14(24)21-7-6-12(22)13(23)9-4-5-11(17)10(8-9)16(18,19)20/h4-5,8,12-13,22-23H,6-7H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate has a molecular weight of 428.25 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171885986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).