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

C16H21ClF3NO4 — CID 171885987

IUPACtert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H21ClF3NO4/c1-15(2,3)25-14(24)21-7-6-12(22)13(23)10-5-4-9(8-11(10)17)16(18,19)20/h4-5,8,12-13,22-23H,6-7H2,1-3H3,(H,21,24)
InChIKeyAOMKRSHLVRFDQK-UHFFFAOYSA-N
MW383.79 g/mol
LogP3.67
Rot. Bonds5

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

tert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate (PubChem CID 171885987) has the molecular formula C16H21ClF3NO4 and a molecular weight of 383.79 g/mol. Its IUPAC name is tert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
PubChem CID171885987
Molecular FormulaC16H21ClF3NO4
Molecular Weight383.79 g/mol
Exact Mass383.11
IUPAC Nametert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H21ClF3NO4/c1-15(2,3)25-14(24)21-7-6-12(22)13(23)10-5-4-9(8-11(10)17)16(18,19)20/h4-5,8,12-13,22-23H,6-7H2,1-3H3,(H,21,24)
InChIKeyAOMKRSHLVRFDQK-UHFFFAOYSA-N
XLogP3.67
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.79
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884375
tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885751
tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884916
tert-butyl N-[4-(5-amino-2-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884532
tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884542
tert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885919
tert-butyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884316
N-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl]acetamide
CID 171883561
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate
CID 171884463
tert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate
CID 171884237
tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884554
tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884407

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate (CID 171885987) is tert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of tert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The InChIKey is AOMKRSHLVRFDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF3NO4/c1-15(2,3)25-14(24)21-7-6-12(22)13(23)10-5-4-9(8-11(10)17)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-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate has a molecular weight of 383.79 g/mol, XLogP of 3.67, 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-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171885987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).