(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one

C11H12ClFN2O — CID 148990391

IUPAC(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one
SMILESO=C1CCC[C@H](Cc2nc(Cl)ncc2F)C1
InChIInChI=1S/C11H12ClFN2O/c12-11-14-6-9(13)10(15-11)5-7-2-1-3-8(16)4-7/h6-7H,1-5H2/t7-/m0/s1
InChIKeyPXPBSEZWZAJQGL-ZETCQYMHSA-N
MW242.68 g/mol
LogP2.57
Rot. Bonds2

About (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one

(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one (PubChem CID 148990391) has the molecular formula C11H12ClFN2O and a molecular weight of 242.68 g/mol. Its IUPAC name is (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one
PubChem CID148990391
Molecular FormulaC11H12ClFN2O
Molecular Weight242.68 g/mol
Exact Mass242.06
IUPAC Name(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one
SMILESO=C1CCC[C@H](Cc2nc(Cl)ncc2F)C1
InChIInChI=1S/C11H12ClFN2O/c12-11-14-6-9(13)10(15-11)5-7-2-1-3-8(16)4-7/h6-7H,1-5H2/t7-/m0/s1
InChIKeyPXPBSEZWZAJQGL-ZETCQYMHSA-N
XLogP2.57
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.68
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[5-bromo-2-(trifluoromethyl)pyrimidin-4-yl]cyclopentan-1-one
CID 134863655
7,8-Dihydroquinazolin-5(6H)-one
CID 21859127
4-Cyclohexyl-5-fluoropyrimidine
CID 58327653
trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464678
(1R,2S,3R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 58531924
4-[2-Chloro-4-(trifluoromethyl)pyrimidin-5-yl]butan-2-one
CID 89814913
1-[2-Chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-one
CID 89815525
4-[2-Chloro-4-(trifluoromethyl)pyrimidin-5-yl]butanal
CID 89816051
2-Chloro-4-cyclohexyl-5-fluoropyrimidine
CID 123267373
2-Chloro-4-cyclopentyl-5-fluoropyrimidine
CID 129981813
4-[2-(4-Ethyl-5-fluoropyrimidin-2-yl)ethyl]octan-3-one
CID 142121825
1-[(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone
CID 147592051

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one?
The IUPAC name of (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one (CID 148990391) is (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one.
What is the SMILES notation for (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one?
The canonical SMILES for (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one is O=C1CCC[C@H](Cc2nc(Cl)ncc2F)C1.
What is the InChIKey of (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one?
The InChIKey is PXPBSEZWZAJQGL-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12ClFN2O/c12-11-14-6-9(13)10(15-11)5-7-2-1-3-8(16)4-7/h6-7H,1-5H2/t7-/m0/s1.
What are the key properties of (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one?
(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one has a molecular weight of 242.68 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one is sourced from PubChem (CID 148990391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).