1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanol

C14H14ClFN2O — CID 82806358

IUPAC1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanol
SMILESCc1nc(Cc2cccc(Cl)c2F)ncc1C(C)O
InChIInChI=1S/C14H14ClFN2O/c1-8-11(9(2)19)7-17-13(18-8)6-10-4-3-5-12(15)14(10)16/h3-5,7,9,19H,6H2,1-2H3
InChIKeyBHOIMASCRFKFKN-UHFFFAOYSA-N
MW280.73 g/mol
LogP3.22
Rot. Bonds3

About 1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanol

1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanol (PubChem CID 82806358) has the molecular formula C14H14ClFN2O and a molecular weight of 280.73 g/mol. Its IUPAC name is 1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanol
PubChem CID82806358
Molecular FormulaC14H14ClFN2O
Molecular Weight280.73 g/mol
Exact Mass280.08
IUPAC Name1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanol
SMILESCc1nc(Cc2cccc(Cl)c2F)ncc1C(C)O
InChIInChI=1S/C14H14ClFN2O/c1-8-11(9(2)19)7-17-13(18-8)6-10-4-3-5-12(15)14(10)16/h3-5,7,9,19H,6H2,1-2H3
InChIKeyBHOIMASCRFKFKN-UHFFFAOYSA-N
XLogP3.22
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanol
CID 103431246
(1S)-1-[2-[(2-fluorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanol
CID 103431425
1-[4-methyl-2-[(2-methylphenyl)methyl]pyrimidin-5-yl]ethanol
CID 62770681
(1R)-1-[4-methyl-2-[(2-methylphenyl)methyl]pyrimidin-5-yl]ethanol
CID 103431391
5-bromo-4-chloro-2-[(3-chloro-2-fluorophenyl)methyl]pyrimidine
CID 82803143
2-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid
CID 82790349
[2-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]hydrazine
CID 82790822
2-(3-chloro-2-fluorophenyl)-1-(2,6-dimethyl-3-pyridinyl)-N-methylethanamine
CID 102866361
2-[2-[(3-chloro-2-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]-N-methylethanamine
CID 82792954
1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 82802562
(1S)-1-(3-chloro-2-fluorophenyl)ethanol
CID 64712910
1-[2-[(3-chloro-2-fluorophenyl)methoxy]phenyl]ethanol
CID 102856269

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanol?
The IUPAC name of 1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanol (CID 82806358) is 1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanol.
What is the SMILES notation for 1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanol?
The canonical SMILES for 1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanol is Cc1nc(Cc2cccc(Cl)c2F)ncc1C(C)O.
What is the InChIKey of 1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanol?
The InChIKey is BHOIMASCRFKFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O/c1-8-11(9(2)19)7-17-13(18-8)6-10-4-3-5-12(15)14(10)16/h3-5,7,9,19H,6H2,1-2H3.
What are the key properties of 1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanol?
1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanol has a molecular weight of 280.73 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanol is sourced from PubChem (CID 82806358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).