tert-butyl N-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate

C19H19F5N2O3 — CID 169249145

IUPACtert-butyl N-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)c(Oc2ccc(F)c(F)c2C)nc1C(F)(F)F
InChIInChI=1S/C19H19F5N2O3/c1-9-8-12(25-17(27)29-18(3,4)5)16(26-15(9)19(22,23)24)28-13-7-6-11(20)14(21)10(13)2/h6-8H,1-5H3,(H,25,27)
InChIKeyBECCFQYESOUOIV-UHFFFAOYSA-N
MW418.36 g/mol
LogP6.13
Rot. Bonds3

About tert-butyl N-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate

tert-butyl N-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate (PubChem CID 169249145) has the molecular formula C19H19F5N2O3 and a molecular weight of 418.36 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate
PubChem CID169249145
Molecular FormulaC19H19F5N2O3
Molecular Weight418.36 g/mol
Exact Mass418.13
IUPAC Nametert-butyl N-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)c(Oc2ccc(F)c(F)c2C)nc1C(F)(F)F
InChIInChI=1S/C19H19F5N2O3/c1-9-8-12(25-17(27)29-18(3,4)5)16(26-15(9)19(22,23)24)28-13-7-6-11(20)14(21)10(13)2/h6-8H,1-5H3,(H,25,27)
InChIKeyBECCFQYESOUOIV-UHFFFAOYSA-N
XLogP6.13
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.36
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 169249254
tert-butyl N-[5-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane
CID 156715413
tert-butyl N-(2,3,5-trifluoro-4-methylphenyl)carbamate
CID 170026832
tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate
CID 130453693
tert-butyl N-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155729088
tert-butyl N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]carbamate
CID 166543796
[5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 169249652
tert-butyl N-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155894591
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate
CID 130520747
tert-butyl N-[5-methoxy-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane
CID 156715354
tert-butyl 6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)benzoate
CID 154643784

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate (CID 169249145) is tert-butyl N-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)c(Oc2ccc(F)c(F)c2C)nc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate?
The InChIKey is BECCFQYESOUOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N2O3/c1-9-8-12(25-17(27)29-18(3,4)5)16(26-15(9)19(22,23)24)28-13-7-6-11(20)14(21)10(13)2/h6-8H,1-5H3,(H,25,27).
What are the key properties of tert-butyl N-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate?
tert-butyl N-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate has a molecular weight of 418.36 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 169249145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).