tert-butyl N-[2-[[2,3-bis(trifluoromethyl)phenyl]methoxy]-1-phenylpropyl]carbamate

C23H25F6NO3 — CID 19968641

IUPACtert-butyl N-[2-[[2,3-bis(trifluoromethyl)phenyl]methoxy]-1-phenylpropyl]carbamate
SMILESCC(OCc1cccc(C(F)(F)F)c1C(F)(F)F)C(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C23H25F6NO3/c1-14(19(15-9-6-5-7-10-15)30-20(31)33-21(2,3)4)32-13-16-11-8-12-17(22(24,25)26)18(16)23(27,28)29/h5-12,14,19H,13H2,1-4H3,(H,30,31)
InChIKeyRVAYUJWFQPWBDD-UHFFFAOYSA-N
MW477.45 g/mol
LogP6.90
Rot. Bonds6

About tert-butyl N-[2-[[2,3-bis(trifluoromethyl)phenyl]methoxy]-1-phenylpropyl]carbamate

tert-butyl N-[2-[[2,3-bis(trifluoromethyl)phenyl]methoxy]-1-phenylpropyl]carbamate (PubChem CID 19968641) has the molecular formula C23H25F6NO3 and a molecular weight of 477.45 g/mol. Its IUPAC name is tert-butyl N-[2-[[2,3-bis(trifluoromethyl)phenyl]methoxy]-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2,3-bis(trifluoromethyl)phenyl]methoxy]-1-phenylpropyl]carbamate
PubChem CID19968641
Molecular FormulaC23H25F6NO3
Molecular Weight477.45 g/mol
Exact Mass477.17
IUPAC Nametert-butyl N-[2-[[2,3-bis(trifluoromethyl)phenyl]methoxy]-1-phenylpropyl]carbamate
SMILESCC(OCc1cccc(C(F)(F)F)c1C(F)(F)F)C(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C23H25F6NO3/c1-14(19(15-9-6-5-7-10-15)30-20(31)33-21(2,3)4)32-13-16-11-8-12-17(22(24,25)26)18(16)23(27,28)29/h5-12,14,19H,13H2,1-4H3,(H,30,31)
InChIKeyRVAYUJWFQPWBDD-UHFFFAOYSA-N
XLogP6.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2,3-bis(trifluoromethyl)phenyl]methoxy]-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2,3-bis(trifluoromethyl)phenyl]methoxy]-1-phenylpropyl]carbamate (CID 19968641) is tert-butyl N-[2-[[2,3-bis(trifluoromethyl)phenyl]methoxy]-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2,3-bis(trifluoromethyl)phenyl]methoxy]-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2,3-bis(trifluoromethyl)phenyl]methoxy]-1-phenylpropyl]carbamate is CC(OCc1cccc(C(F)(F)F)c1C(F)(F)F)C(NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[[2,3-bis(trifluoromethyl)phenyl]methoxy]-1-phenylpropyl]carbamate?
The InChIKey is RVAYUJWFQPWBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6NO3/c1-14(19(15-9-6-5-7-10-15)30-20(31)33-21(2,3)4)32-13-16-11-8-12-17(22(24,25)26)18(16)23(27,28)29/h5-12,14,19H,13H2,1-4H3,(H,30,31).
What are the key properties of tert-butyl N-[2-[[2,3-bis(trifluoromethyl)phenyl]methoxy]-1-phenylpropyl]carbamate?
tert-butyl N-[2-[[2,3-bis(trifluoromethyl)phenyl]methoxy]-1-phenylpropyl]carbamate has a molecular weight of 477.45 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2,3-bis(trifluoromethyl)phenyl]methoxy]-1-phenylpropyl]carbamate is sourced from PubChem (CID 19968641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).