2-[(2,6-difluorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidine

C18H10F6N2OS — CID 46033876

IUPAC2-[(2,6-difluorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidine
SMILESFc1cccc(Oc2cc(C(F)(F)F)nc(SCc3c(F)cccc3F)n2)c1
InChIInChI=1S/C18H10F6N2OS/c19-10-3-1-4-11(7-10)27-16-8-15(18(22,23)24)25-17(26-16)28-9-12-13(20)5-2-6-14(12)21/h1-8H,9H2
InChIKeyJWFCXRXCXUKIAU-UHFFFAOYSA-N
MW416.35 g/mol
LogP6.00
Rot. Bonds5

About 2-[(2,6-difluorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidine

2-[(2,6-difluorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidine (PubChem CID 46033876) has the molecular formula C18H10F6N2OS and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidine
PubChem CID46033876
Molecular FormulaC18H10F6N2OS
Molecular Weight416.35 g/mol
Exact Mass416.04
IUPAC Name2-[(2,6-difluorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidine
SMILESFc1cccc(Oc2cc(C(F)(F)F)nc(SCc3c(F)cccc3F)n2)c1
InChIInChI=1S/C18H10F6N2OS/c19-10-3-1-4-11(7-10)27-16-8-15(18(22,23)24)25-17(26-16)28-9-12-13(20)5-2-6-14(12)21/h1-8H,9H2
InChIKeyJWFCXRXCXUKIAU-UHFFFAOYSA-N
XLogP6.00
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 49868481
CID 49868481
CID 44816908
CID 44816908
CID 1475000
CID 1475000
CID 1489491
CID 1489491
CID 3773302
CID 3773302
CID 697244
CID 697244
CID 796212
CID 796212
CID 1475001
CID 1475001
CID 2178563
CID 2178563
CID 162660764
CID 162660764
CID 134201839
CID 134201839
CID 977622
CID 977622

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidine (CID 46033876) is 2-[(2,6-difluorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(2,6-difluorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidine is Fc1cccc(Oc2cc(C(F)(F)F)nc(SCc3c(F)cccc3F)n2)c1.
What is the InChIKey of 2-[(2,6-difluorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidine?
The InChIKey is JWFCXRXCXUKIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6N2OS/c19-10-3-1-4-11(7-10)27-16-8-15(18(22,23)24)25-17(26-16)28-9-12-13(20)5-2-6-14(12)21/h1-8H,9H2.
What are the key properties of 2-[(2,6-difluorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidine?
2-[(2,6-difluorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidine has a molecular weight of 416.35 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 46033876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).