5-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfonyl]pyrimidine

C14H13F3N2O3S — CID 75515578

IUPAC5-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfonyl]pyrimidine
SMILESCc1cnc(S(=O)(=O)Cc2ccc(OCC(F)(F)F)cc2)nc1
InChIInChI=1S/C14H13F3N2O3S/c1-10-6-18-13(19-7-10)23(20,21)8-11-2-4-12(5-3-11)22-9-14(15,16)17/h2-7H,8-9H2,1H3
InChIKeyHQBBYQUUYFMODN-UHFFFAOYSA-N
MW346.33 g/mol
LogP2.70
Rot. Bonds5

About 5-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfonyl]pyrimidine

5-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfonyl]pyrimidine (PubChem CID 75515578) has the molecular formula C14H13F3N2O3S and a molecular weight of 346.33 g/mol. Its IUPAC name is 5-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfonyl]pyrimidine.

Molecular Properties

Compound Name5-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfonyl]pyrimidine
PubChem CID75515578
Molecular FormulaC14H13F3N2O3S
Molecular Weight346.33 g/mol
Exact Mass346.06
IUPAC Name5-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfonyl]pyrimidine
SMILESCc1cnc(S(=O)(=O)Cc2ccc(OCC(F)(F)F)cc2)nc1
InChIInChI=1S/C14H13F3N2O3S/c1-10-6-18-13(19-7-10)23(20,21)8-11-2-4-12(5-3-11)22-9-14(15,16)17/h2-7H,8-9H2,1H3
InChIKeyHQBBYQUUYFMODN-UHFFFAOYSA-N
XLogP2.70
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxyethylsulfonylmethyl)-4-(2,2,2-trifluoroethoxy)benzene
CID 86812646
acetylene;1,4-bis(2,2,2-trifluoroethoxy)benzene;ethane
CID 143388365
1-fluorosulfonyloxy-4-(2,2,2-trifluoroethoxy)benzene
CID 146049120
1-(2-methylsulfonylethylsulfanylmethyl)-4-(2,2,2-trifluoroethoxy)benzene
CID 56818283
5-methyl-2-[(2,4,6-trimethylphenyl)methylsulfonyl]pyrimidine
CID 154739268
sulfuryl dichloride;2,2,2-trifluoroethoxybenzene
CID 87396424
1-(2-bromoethyl)-4-(2,2,2-trifluoroethoxy)benzene
CID 67763209
1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine
CID 60907315
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 60713140
2-tert-butyl-4-[(5-methylpyrimidin-2-yl)sulfonylmethyl]-1,3-thiazole
CID 71940393
4-methoxy-3,5-dimethyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzenesulfonamide
CID 112823116
2-[4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile
CID 14579126

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfonyl]pyrimidine?
The IUPAC name of 5-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfonyl]pyrimidine (CID 75515578) is 5-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfonyl]pyrimidine.
What is the SMILES notation for 5-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfonyl]pyrimidine?
The canonical SMILES for 5-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfonyl]pyrimidine is Cc1cnc(S(=O)(=O)Cc2ccc(OCC(F)(F)F)cc2)nc1.
What is the InChIKey of 5-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfonyl]pyrimidine?
The InChIKey is HQBBYQUUYFMODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3S/c1-10-6-18-13(19-7-10)23(20,21)8-11-2-4-12(5-3-11)22-9-14(15,16)17/h2-7H,8-9H2,1H3.
What are the key properties of 5-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfonyl]pyrimidine?
5-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfonyl]pyrimidine has a molecular weight of 346.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfonyl]pyrimidine is sourced from PubChem (CID 75515578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).