1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2,3-dihydroxypropyl)carbamate

C15H20F3NO5 — CID 11078644

IUPAC1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2,3-dihydroxypropyl)carbamate
SMILESCCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCC(O)CO
InChIInChI=1S/C15H20F3NO5/c1-2-12(24-14(22)19-7-11(21)8-20)9-23-13-5-3-4-10(6-13)15(16,17)18/h3-6,11-12,20-21H,2,7-9H2,1H3,(H,19,22)
InChIKeyCPFLQIMCCUWUOE-UHFFFAOYSA-N
MW351.32 g/mol
LogP1.94
Rot. Bonds8

About 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2,3-dihydroxypropyl)carbamate

1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2,3-dihydroxypropyl)carbamate (PubChem CID 11078644) has the molecular formula C15H20F3NO5 and a molecular weight of 351.32 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2,3-dihydroxypropyl)carbamate.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2,3-dihydroxypropyl)carbamate
PubChem CID11078644
Molecular FormulaC15H20F3NO5
Molecular Weight351.32 g/mol
Exact Mass351.13
IUPAC Name1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2,3-dihydroxypropyl)carbamate
SMILESCCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCC(O)CO
InChIInChI=1S/C15H20F3NO5/c1-2-12(24-14(22)19-7-11(21)8-20)9-23-13-5-3-4-10(6-13)15(16,17)18/h3-6,11-12,20-21H,2,7-9H2,1H3,(H,19,22)
InChIKeyCPFLQIMCCUWUOE-UHFFFAOYSA-N
XLogP1.94
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2,3-dihydroxypropyl)carbamate?
The IUPAC name of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2,3-dihydroxypropyl)carbamate (CID 11078644) is 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2,3-dihydroxypropyl)carbamate.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2,3-dihydroxypropyl)carbamate?
The canonical SMILES for 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2,3-dihydroxypropyl)carbamate is CCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCC(O)CO.
What is the InChIKey of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2,3-dihydroxypropyl)carbamate?
The InChIKey is CPFLQIMCCUWUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO5/c1-2-12(24-14(22)19-7-11(21)8-20)9-23-13-5-3-4-10(6-13)15(16,17)18/h3-6,11-12,20-21H,2,7-9H2,1H3,(H,19,22).
What are the key properties of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2,3-dihydroxypropyl)carbamate?
1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2,3-dihydroxypropyl)carbamate has a molecular weight of 351.32 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2,3-dihydroxypropyl)carbamate is sourced from PubChem (CID 11078644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).