1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-acetyl-N-(2-methylsulfanylethyl)carbamate

C17H22F3NO4S — CID 139821531

IUPAC1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-acetyl-N-(2-methylsulfanylethyl)carbamate
SMILESCCC(COc1cccc(C(F)(F)F)c1)OC(=O)N(CCSC)C(C)=O
InChIInChI=1S/C17H22F3NO4S/c1-4-14(25-16(23)21(12(2)22)8-9-26-3)11-24-15-7-5-6-13(10-15)17(18,19)20/h5-7,10,14H,4,8-9,11H2,1-3H3
InChIKeyYLPWCIHMNALVJE-UHFFFAOYSA-N
MW393.43 g/mol
LogP4.21
Rot. Bonds8

About 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-acetyl-N-(2-methylsulfanylethyl)carbamate

1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-acetyl-N-(2-methylsulfanylethyl)carbamate (PubChem CID 139821531) has the molecular formula C17H22F3NO4S and a molecular weight of 393.43 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-acetyl-N-(2-methylsulfanylethyl)carbamate.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-acetyl-N-(2-methylsulfanylethyl)carbamate
PubChem CID139821531
Molecular FormulaC17H22F3NO4S
Molecular Weight393.43 g/mol
Exact Mass393.12
IUPAC Name1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-acetyl-N-(2-methylsulfanylethyl)carbamate
SMILESCCC(COc1cccc(C(F)(F)F)c1)OC(=O)N(CCSC)C(C)=O
InChIInChI=1S/C17H22F3NO4S/c1-4-14(25-16(23)21(12(2)22)8-9-26-3)11-24-15-7-5-6-13(10-15)17(18,19)20/h5-7,10,14H,4,8-9,11H2,1-3H3
InChIKeyYLPWCIHMNALVJE-UHFFFAOYSA-N
XLogP4.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-[(2-methylphenyl)methyl]carbamate
CID 54269777
1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2-phenylethyl)carbamate
CID 11003436
1-[3-(trifluoromethyl)phenoxy]butan-2-amine
CID 11009853
1-[3-(trifluoromethyl)phenoxy]butan-2-yl N'-(2-sulfanylethyl)carbamimidate
CID 162577003
N-methyl-2-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 62456852
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
[3-(trifluoromethyl)phenyl] N,N-diethylcarbamate
CID 102099488
methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate
CID 81092547
2-[1-amino-2-[3-(trifluoromethyl)phenoxy]ethyl]phenol
CID 117243705
4-methyl-1-[3-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241710
N-(2-methylpropyl)-2-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 62457234
4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117237021

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-acetyl-N-(2-methylsulfanylethyl)carbamate?
The IUPAC name of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-acetyl-N-(2-methylsulfanylethyl)carbamate (CID 139821531) is 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-acetyl-N-(2-methylsulfanylethyl)carbamate.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-acetyl-N-(2-methylsulfanylethyl)carbamate?
The canonical SMILES for 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-acetyl-N-(2-methylsulfanylethyl)carbamate is CCC(COc1cccc(C(F)(F)F)c1)OC(=O)N(CCSC)C(C)=O.
What is the InChIKey of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-acetyl-N-(2-methylsulfanylethyl)carbamate?
The InChIKey is YLPWCIHMNALVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO4S/c1-4-14(25-16(23)21(12(2)22)8-9-26-3)11-24-15-7-5-6-13(10-15)17(18,19)20/h5-7,10,14H,4,8-9,11H2,1-3H3.
What are the key properties of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-acetyl-N-(2-methylsulfanylethyl)carbamate?
1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-acetyl-N-(2-methylsulfanylethyl)carbamate has a molecular weight of 393.43 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 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-acetyl-N-(2-methylsulfanylethyl)carbamate is sourced from PubChem (CID 139821531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).