3-fluoro-4-methyl-5-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyridine

C18H12F4N2O — CID 135235611

IUPAC3-fluoro-4-methyl-5-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyridine
SMILESCc1c(F)cncc1-c1cccnc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H12F4N2O/c1-11-15(9-23-10-16(11)19)14-3-2-8-24-17(14)25-13-6-4-12(5-7-13)18(20,21)22/h2-10H,1H3
InChIKeyKPUMJXZSQAPSHR-UHFFFAOYSA-N
MW348.30 g/mol
LogP5.40
Rot. Bonds3

About 3-fluoro-4-methyl-5-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyridine

3-fluoro-4-methyl-5-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyridine (PubChem CID 135235611) has the molecular formula C18H12F4N2O and a molecular weight of 348.30 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyridine.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyridine
PubChem CID135235611
Molecular FormulaC18H12F4N2O
Molecular Weight348.30 g/mol
Exact Mass348.09
IUPAC Name3-fluoro-4-methyl-5-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyridine
SMILESCc1c(F)cncc1-c1cccnc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H12F4N2O/c1-11-15(9-23-10-16(11)19)14-3-2-8-24-17(14)25-13-6-4-12(5-7-13)18(20,21)22/h2-10H,1H3
InChIKeyKPUMJXZSQAPSHR-UHFFFAOYSA-N
XLogP5.40
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.30
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyridine?
The IUPAC name of 3-fluoro-4-methyl-5-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyridine (CID 135235611) is 3-fluoro-4-methyl-5-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyridine.
What is the SMILES notation for 3-fluoro-4-methyl-5-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyridine?
The canonical SMILES for 3-fluoro-4-methyl-5-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyridine is Cc1c(F)cncc1-c1cccnc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-fluoro-4-methyl-5-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyridine?
The InChIKey is KPUMJXZSQAPSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2O/c1-11-15(9-23-10-16(11)19)14-3-2-8-24-17(14)25-13-6-4-12(5-7-13)18(20,21)22/h2-10H,1H3.
What are the key properties of 3-fluoro-4-methyl-5-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyridine?
3-fluoro-4-methyl-5-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyridine has a molecular weight of 348.30 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyridine is sourced from PubChem (CID 135235611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).