tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate

C17H21F3N2O4 — CID 171885751

IUPACtert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C17H21F3N2O4/c1-16(2,3)26-15(25)22-7-6-13(23)14(24)12-8-11(17(18,19)20)5-4-10(12)9-21/h4-5,8,13-14,23-24H,6-7H2,1-3H3,(H,22,25)
InChIKeyNQGBFRLHRPAQHW-UHFFFAOYSA-N
MW374.36 g/mol
LogP2.89
Rot. Bonds5

About tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate

tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate (PubChem CID 171885751) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
PubChem CID171885751
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Nametert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C17H21F3N2O4/c1-16(2,3)26-15(25)22-7-6-13(23)14(24)12-8-11(17(18,19)20)5-4-10(12)9-21/h4-5,8,13-14,23-24H,6-7H2,1-3H3,(H,22,25)
InChIKeyNQGBFRLHRPAQHW-UHFFFAOYSA-N
XLogP2.89
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885263
tert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885987
tert-butyl N-[4-(2-cyano-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884905
tert-butyl N-[4-(4-amino-2-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884824
N-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883958
tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885483
tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491344
tert-butyl N-[3-(2-cyano-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832611
4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878585
tert-butyl N-[3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169468381
2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzonitrile
CID 171860892
tert-butyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate
CID 171884353

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate (CID 171885751) is tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1cc(C(F)(F)F)ccc1C#N.
What is the InChIKey of tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The InChIKey is NQGBFRLHRPAQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-16(2,3)26-15(25)22-7-6-13(23)14(24)12-8-11(17(18,19)20)5-4-10(12)9-21/h4-5,8,13-14,23-24H,6-7H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate has a molecular weight of 374.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171885751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).