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

C18H18F3NO3 — CID 10959125

IUPAC1-[3-(trifluoromethyl)phenoxy]propan-2-yl N-benzylcarbamate
SMILESCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCc1ccccc1
InChIInChI=1S/C18H18F3NO3/c1-13(25-17(23)22-11-14-6-3-2-4-7-14)12-24-16-9-5-8-15(10-16)18(19,20)21/h2-10,13H,11-12H2,1H3,(H,22,23)
InChIKeySXOHFGFVGMSJLL-UHFFFAOYSA-N
MW353.34 g/mol
LogP4.40
Rot. Bonds6

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

1-[3-(trifluoromethyl)phenoxy]propan-2-yl N-benzylcarbamate (PubChem CID 10959125) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenoxy]propan-2-yl N-benzylcarbamate.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenoxy]propan-2-yl N-benzylcarbamate
PubChem CID10959125
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Name1-[3-(trifluoromethyl)phenoxy]propan-2-yl N-benzylcarbamate
SMILESCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCc1ccccc1
InChIInChI=1S/C18H18F3NO3/c1-13(25-17(23)22-11-14-6-3-2-4-7-14)12-24-16-9-5-8-15(10-16)18(19,20)21/h2-10,13H,11-12H2,1H3,(H,22,23)
InChIKeySXOHFGFVGMSJLL-UHFFFAOYSA-N
XLogP4.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-{[methyl(3-phenoxypropyl)amino]methyl}phenyl N-methylcarbamate
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3-({[3-(3-benzylphenoxy)propyl](methyl)amino}methyl)phenyl N-methylcarbamate
CID 10927911
1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2-phenylethyl)carbamate
CID 11003436
2,4-Difluorophenyl 1-(4-butoxyphenyl)propylcarbamate
CID 20872683
2,4-Difluorophenyl 4-butoxybenzylcarbamate
CID 20872684
2-Fluorophenyl 1-(4-butoxyphenyl)propylcarbamate
CID 20872688
2-Fluorophenyl 4-butoxybenzylcarbamate
CID 20872691
3-(Trifluoromethyl)phenyl 1-(4-butoxyphenyl)propylcarbamate
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4-Fluorophenyl 1-(4-butoxyphenyl)propylcarbamate
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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenoxy]propan-2-yl N-benzylcarbamate?
The IUPAC name of 1-[3-(trifluoromethyl)phenoxy]propan-2-yl N-benzylcarbamate (CID 10959125) is 1-[3-(trifluoromethyl)phenoxy]propan-2-yl N-benzylcarbamate.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenoxy]propan-2-yl N-benzylcarbamate?
The canonical SMILES for 1-[3-(trifluoromethyl)phenoxy]propan-2-yl N-benzylcarbamate is CC(COc1cccc(C(F)(F)F)c1)OC(=O)NCc1ccccc1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenoxy]propan-2-yl N-benzylcarbamate?
The InChIKey is SXOHFGFVGMSJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3/c1-13(25-17(23)22-11-14-6-3-2-4-7-14)12-24-16-9-5-8-15(10-16)18(19,20)21/h2-10,13H,11-12H2,1H3,(H,22,23).
What are the key properties of 1-[3-(trifluoromethyl)phenoxy]propan-2-yl N-benzylcarbamate?
1-[3-(trifluoromethyl)phenoxy]propan-2-yl N-benzylcarbamate has a molecular weight of 353.34 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenoxy]propan-2-yl N-benzylcarbamate is sourced from PubChem (CID 10959125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).