methyl 2-chloro-5-(5-fluoropyrimidin-2-yl)benzoate

C12H8ClFN2O2 — CID 167496125

IUPACmethyl 2-chloro-5-(5-fluoropyrimidin-2-yl)benzoate
SMILESCOC(=O)c1cc(-c2ncc(F)cn2)ccc1Cl
InChIInChI=1S/C12H8ClFN2O2/c1-18-12(17)9-4-7(2-3-10(9)13)11-15-5-8(14)6-16-11/h2-6H,1H3
InChIKeyIMCVLWAVVUGFGQ-UHFFFAOYSA-N
MW266.66 g/mol
LogP2.72
Rot. Bonds2

About methyl 2-chloro-5-(5-fluoropyrimidin-2-yl)benzoate

methyl 2-chloro-5-(5-fluoropyrimidin-2-yl)benzoate (PubChem CID 167496125) has the molecular formula C12H8ClFN2O2 and a molecular weight of 266.66 g/mol. Its IUPAC name is methyl 2-chloro-5-(5-fluoropyrimidin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(5-fluoropyrimidin-2-yl)benzoate
PubChem CID167496125
Molecular FormulaC12H8ClFN2O2
Molecular Weight266.66 g/mol
Exact Mass266.03
IUPAC Namemethyl 2-chloro-5-(5-fluoropyrimidin-2-yl)benzoate
SMILESCOC(=O)c1cc(-c2ncc(F)cn2)ccc1Cl
InChIInChI=1S/C12H8ClFN2O2/c1-18-12(17)9-4-7(2-3-10(9)13)11-15-5-8(14)6-16-11/h2-6H,1H3
InChIKeyIMCVLWAVVUGFGQ-UHFFFAOYSA-N
XLogP2.72
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.66
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-chloro-5-(6-methyl-3-pyridinyl)benzoate
CID 58818175
methyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate
CID 129283677
methyl 5-fluoro-2-(2,3,6-trichlorophenyl)pyridine-3-carboxylate
CID 133090466
methyl 4-(5-fluoropyrimidin-2-yl)thiophene-2-carboxylate
CID 169144684
methyl 2-chloro-5-(3-hydroxy-2-pyridinyl)benzoate
CID 53218200
methyl 5-(2,6-dichlorophenyl)-2-fluoropyridine-3-carboxylate
CID 133090529
methyl 3-chloro-5-fluoropyridine-2-carboxylate
CID 46311235
methyl 2-chloro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 87395859
4-(4-chloro-3-methoxycarbonylphenyl)-2-hydroxybenzoic acid
CID 53228500
4-(4-chloro-3-methoxycarbonylphenyl)-3-hydroxybenzoic acid
CID 53228498
methyl 4-[5-(5,6-dichloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate
CID 86645653
methyl 4-(3,4-dichlorophenyl)benzoate
CID 18526057

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(5-fluoropyrimidin-2-yl)benzoate?
The IUPAC name of methyl 2-chloro-5-(5-fluoropyrimidin-2-yl)benzoate (CID 167496125) is methyl 2-chloro-5-(5-fluoropyrimidin-2-yl)benzoate.
What is the SMILES notation for methyl 2-chloro-5-(5-fluoropyrimidin-2-yl)benzoate?
The canonical SMILES for methyl 2-chloro-5-(5-fluoropyrimidin-2-yl)benzoate is COC(=O)c1cc(-c2ncc(F)cn2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-(5-fluoropyrimidin-2-yl)benzoate?
The InChIKey is IMCVLWAVVUGFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2O2/c1-18-12(17)9-4-7(2-3-10(9)13)11-15-5-8(14)6-16-11/h2-6H,1H3.
What are the key properties of methyl 2-chloro-5-(5-fluoropyrimidin-2-yl)benzoate?
methyl 2-chloro-5-(5-fluoropyrimidin-2-yl)benzoate has a molecular weight of 266.66 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(5-fluoropyrimidin-2-yl)benzoate is sourced from PubChem (CID 167496125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).