[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamate

C20H22F3NO3 — CID 122649557

IUPAC[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamate
SMILESCCc1cc(C)c(OCc2c(OC(=O)NC)cccc2C(F)(F)F)cc1C
InChIInChI=1S/C20H22F3NO3/c1-5-14-9-13(3)18(10-12(14)2)26-11-15-16(20(21,22)23)7-6-8-17(15)27-19(25)24-4/h6-10H,5,11H2,1-4H3,(H,24,25)
InChIKeyRTLZQRFUMFQQFQ-UHFFFAOYSA-N
MW381.39 g/mol
LogP5.18
Rot. Bonds5

About [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamate

[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamate (PubChem CID 122649557) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamate
PubChem CID122649557
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Name[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamate
SMILESCCc1cc(C)c(OCc2c(OC(=O)NC)cccc2C(F)(F)F)cc1C
InChIInChI=1S/C20H22F3NO3/c1-5-14-9-13(3)18(10-12(14)2)26-11-15-16(20(21,22)23)7-6-8-17(15)27-19(25)24-4/h6-10H,5,11H2,1-4H3,(H,24,25)
InChIKeyRTLZQRFUMFQQFQ-UHFFFAOYSA-N
XLogP5.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.39
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamate?
The IUPAC name of [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamate (CID 122649557) is [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamate.
What is the SMILES notation for [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamate?
The canonical SMILES for [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamate is CCc1cc(C)c(OCc2c(OC(=O)NC)cccc2C(F)(F)F)cc1C.
What is the InChIKey of [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamate?
The InChIKey is RTLZQRFUMFQQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3/c1-5-14-9-13(3)18(10-12(14)2)26-11-15-16(20(21,22)23)7-6-8-17(15)27-19(25)24-4/h6-10H,5,11H2,1-4H3,(H,24,25).
What are the key properties of [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamate?
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamate has a molecular weight of 381.39 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamate is sourced from PubChem (CID 122649557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).