[2-methyl-4,6-bis(trifluoromethyl)phenyl] N-[4-(difluoromethoxy)phenyl]-N-methylcarbamate

C18H13F8NO3 — CID 171507243

IUPAC[2-methyl-4,6-bis(trifluoromethyl)phenyl] N-[4-(difluoromethoxy)phenyl]-N-methylcarbamate
SMILESCc1cc(C(F)(F)F)cc(C(F)(F)F)c1OC(=O)N(C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H13F8NO3/c1-9-7-10(17(21,22)23)8-13(18(24,25)26)14(9)30-16(28)27(2)11-3-5-12(6-4-11)29-15(19)20/h3-8,15H,1-2H3
InChIKeyWARPLFILPVOTDL-UHFFFAOYSA-N
MW443.29 g/mol
LogP6.27
Rot. Bonds4

About [2-methyl-4,6-bis(trifluoromethyl)phenyl] N-[4-(difluoromethoxy)phenyl]-N-methylcarbamate

[2-methyl-4,6-bis(trifluoromethyl)phenyl] N-[4-(difluoromethoxy)phenyl]-N-methylcarbamate (PubChem CID 171507243) has the molecular formula C18H13F8NO3 and a molecular weight of 443.29 g/mol. Its IUPAC name is [2-methyl-4,6-bis(trifluoromethyl)phenyl] N-[4-(difluoromethoxy)phenyl]-N-methylcarbamate.

Molecular Properties

Compound Name[2-methyl-4,6-bis(trifluoromethyl)phenyl] N-[4-(difluoromethoxy)phenyl]-N-methylcarbamate
PubChem CID171507243
Molecular FormulaC18H13F8NO3
Molecular Weight443.29 g/mol
Exact Mass443.08
IUPAC Name[2-methyl-4,6-bis(trifluoromethyl)phenyl] N-[4-(difluoromethoxy)phenyl]-N-methylcarbamate
SMILESCc1cc(C(F)(F)F)cc(C(F)(F)F)c1OC(=O)N(C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H13F8NO3/c1-9-7-10(17(21,22)23)8-13(18(24,25)26)14(9)30-16(28)27(2)11-3-5-12(6-4-11)29-15(19)20/h3-8,15H,1-2H3
InChIKeyWARPLFILPVOTDL-UHFFFAOYSA-N
XLogP6.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.29
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4,6-bis(trifluoromethyl)phenyl] N-[4-(difluoromethoxy)phenyl]-N-methylcarbamate?
The IUPAC name of [2-methyl-4,6-bis(trifluoromethyl)phenyl] N-[4-(difluoromethoxy)phenyl]-N-methylcarbamate (CID 171507243) is [2-methyl-4,6-bis(trifluoromethyl)phenyl] N-[4-(difluoromethoxy)phenyl]-N-methylcarbamate.
What is the SMILES notation for [2-methyl-4,6-bis(trifluoromethyl)phenyl] N-[4-(difluoromethoxy)phenyl]-N-methylcarbamate?
The canonical SMILES for [2-methyl-4,6-bis(trifluoromethyl)phenyl] N-[4-(difluoromethoxy)phenyl]-N-methylcarbamate is Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1OC(=O)N(C)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-methyl-4,6-bis(trifluoromethyl)phenyl] N-[4-(difluoromethoxy)phenyl]-N-methylcarbamate?
The InChIKey is WARPLFILPVOTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F8NO3/c1-9-7-10(17(21,22)23)8-13(18(24,25)26)14(9)30-16(28)27(2)11-3-5-12(6-4-11)29-15(19)20/h3-8,15H,1-2H3.
What are the key properties of [2-methyl-4,6-bis(trifluoromethyl)phenyl] N-[4-(difluoromethoxy)phenyl]-N-methylcarbamate?
[2-methyl-4,6-bis(trifluoromethyl)phenyl] N-[4-(difluoromethoxy)phenyl]-N-methylcarbamate has a molecular weight of 443.29 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4,6-bis(trifluoromethyl)phenyl] N-[4-(difluoromethoxy)phenyl]-N-methylcarbamate is sourced from PubChem (CID 171507243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).