benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]carbamate

C20H19F6NO3 — CID 53363830

IUPACbenzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F6NO3/c1-18(2,27-17(29)30-11-12-6-4-3-5-7-12)16(28)13-8-14(19(21,22)23)10-15(9-13)20(24,25)26/h3-10,16,28H,11H2,1-2H3,(H,27,29)
InChIKeyHUGBWCFZVGOHLY-UHFFFAOYSA-N
MW435.36 g/mol
LogP5.46
Rot. Bonds5

About benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]carbamate

benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]carbamate (PubChem CID 53363830) has the molecular formula C20H19F6NO3 and a molecular weight of 435.36 g/mol. Its IUPAC name is benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]carbamate
PubChem CID53363830
Molecular FormulaC20H19F6NO3
Molecular Weight435.36 g/mol
Exact Mass435.13
IUPAC Namebenzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F6NO3/c1-18(2,27-17(29)30-11-12-6-4-3-5-7-12)16(28)13-8-14(19(21,22)23)10-15(9-13)20(24,25)26/h3-10,16,28H,11H2,1-2H3,(H,27,29)
InChIKeyHUGBWCFZVGOHLY-UHFFFAOYSA-N
XLogP5.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.36
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 43905
CID 43905
CID 11690314
CID 11690314
CID 12166576
CID 12166576
CID 89090977
CID 89090977
CID 11709545
CID 11709545
CID 12166459
CID 12166459
CID 53419185
CID 53419185
CID 135066299
CID 135066299
CID 11305279
CID 11305279
CID 11369277
CID 11369277
CID 15098784
CID 15098784
CID 10735797
CID 10735797

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]carbamate (CID 53363830) is benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]carbamate is CC(C)(NC(=O)OCc1ccccc1)C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]carbamate?
The InChIKey is HUGBWCFZVGOHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6NO3/c1-18(2,27-17(29)30-11-12-6-4-3-5-7-12)16(28)13-8-14(19(21,22)23)10-15(9-13)20(24,25)26/h3-10,16,28H,11H2,1-2H3,(H,27,29).
What are the key properties of benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]carbamate?
benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]carbamate has a molecular weight of 435.36 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]carbamate is sourced from PubChem (CID 53363830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).