1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-benzylcarbamate

C19H20F3NO3 — CID 54106829

IUPAC1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-benzylcarbamate
SMILESCCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCc1ccccc1
InChIInChI=1S/C19H20F3NO3/c1-2-16(26-18(24)23-12-14-7-4-3-5-8-14)13-25-17-10-6-9-15(11-17)19(20,21)22/h3-11,16H,2,12-13H2,1H3,(H,23,24)
InChIKeyNEIHWXHRXGMNLD-UHFFFAOYSA-N
MW367.37 g/mol
LogP4.79
Rot. Bonds7

About 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-benzylcarbamate

1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-benzylcarbamate (PubChem CID 54106829) has the molecular formula C19H20F3NO3 and a molecular weight of 367.37 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-benzylcarbamate.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-benzylcarbamate
PubChem CID54106829
Molecular FormulaC19H20F3NO3
Molecular Weight367.37 g/mol
Exact Mass367.14
IUPAC Name1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-benzylcarbamate
SMILESCCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCc1ccccc1
InChIInChI=1S/C19H20F3NO3/c1-2-16(26-18(24)23-12-14-7-4-3-5-8-14)13-25-17-10-6-9-15(11-17)19(20,21)22/h3-11,16H,2,12-13H2,1H3,(H,23,24)
InChIKeyNEIHWXHRXGMNLD-UHFFFAOYSA-N
XLogP4.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-benzylcarbamate?
The IUPAC name of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-benzylcarbamate (CID 54106829) is 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-benzylcarbamate.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-benzylcarbamate?
The canonical SMILES for 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-benzylcarbamate is CCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCc1ccccc1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-benzylcarbamate?
The InChIKey is NEIHWXHRXGMNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO3/c1-2-16(26-18(24)23-12-14-7-4-3-5-8-14)13-25-17-10-6-9-15(11-17)19(20,21)22/h3-11,16H,2,12-13H2,1H3,(H,23,24).
What are the key properties of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-benzylcarbamate?
1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-benzylcarbamate has a molecular weight of 367.37 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-benzylcarbamate is sourced from PubChem (CID 54106829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).