methyl 1-fluoro-2-methyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate

C17H14F4N2O2 — CID 123376222

IUPACmethyl 1-fluoro-2-methyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(F)C(C)C1c1ccc(-c2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H14F4N2O2/c1-9-13(16(9,18)15(24)25-2)10-3-5-11(6-4-10)14-22-8-7-12(23-14)17(19,20)21/h3-9,13H,1-2H3
InChIKeyRTEKJSQMFBUPEI-UHFFFAOYSA-N
MW354.30 g/mol
LogP3.78
Rot. Bonds3

About methyl 1-fluoro-2-methyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate

methyl 1-fluoro-2-methyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate (PubChem CID 123376222) has the molecular formula C17H14F4N2O2 and a molecular weight of 354.30 g/mol. Its IUPAC name is methyl 1-fluoro-2-methyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-fluoro-2-methyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate
PubChem CID123376222
Molecular FormulaC17H14F4N2O2
Molecular Weight354.30 g/mol
Exact Mass354.10
IUPAC Namemethyl 1-fluoro-2-methyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(F)C(C)C1c1ccc(-c2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H14F4N2O2/c1-9-13(16(9,18)15(24)25-2)10-3-5-11(6-4-10)14-22-8-7-12(23-14)17(19,20)21/h3-9,13H,1-2H3
InChIKeyRTEKJSQMFBUPEI-UHFFFAOYSA-N
XLogP3.78
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-fluoro-2-methyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-fluoro-2-methyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate (CID 123376222) is methyl 1-fluoro-2-methyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-fluoro-2-methyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-fluoro-2-methyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(F)C(C)C1c1ccc(-c2nccc(C(F)(F)F)n2)cc1.
What is the InChIKey of methyl 1-fluoro-2-methyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is RTEKJSQMFBUPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N2O2/c1-9-13(16(9,18)15(24)25-2)10-3-5-11(6-4-10)14-22-8-7-12(23-14)17(19,20)21/h3-9,13H,1-2H3.
What are the key properties of methyl 1-fluoro-2-methyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate?
methyl 1-fluoro-2-methyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 354.30 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-fluoro-2-methyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 123376222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).