1-methyl-3-(trifluoromethyl)benzene;N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfinamide

C21H20F3N3O2S — CID 145268021

IUPAC1-methyl-3-(trifluoromethyl)benzene;N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfinamide
SMILESCc1cccc(C(F)(F)F)c1.O=S(Nc1ccncn1)c1ccc2c(c1)OCCC2
InChIInChI=1S/C13H13N3O2S.C8H7F3/c17-19(16-13-5-6-14-9-15-13)11-4-3-10-2-1-7-18-12(10)8-11;1-6-3-2-4-7(5-6)8(9,10)11/h3-6,8-9H,1-2,7H2,(H,14,15,16);2-5H,1H3
InChIKeyFLGVECLMDNJRNL-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.95
Rot. Bonds3

About 1-methyl-3-(trifluoromethyl)benzene;N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfinamide

1-methyl-3-(trifluoromethyl)benzene;N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfinamide (PubChem CID 145268021) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)benzene;N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfinamide.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)benzene;N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfinamide
PubChem CID145268021
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Name1-methyl-3-(trifluoromethyl)benzene;N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfinamide
SMILESCc1cccc(C(F)(F)F)c1.O=S(Nc1ccncn1)c1ccc2c(c1)OCCC2
InChIInChI=1S/C13H13N3O2S.C8H7F3/c17-19(16-13-5-6-14-9-15-13)11-4-3-10-2-1-7-18-12(10)8-11;1-6-3-2-4-7(5-6)8(9,10)11/h3-6,8-9H,1-2,7H2,(H,14,15,16);2-5H,1H3
InChIKeyFLGVECLMDNJRNL-UHFFFAOYSA-N
XLogP4.95
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)pyrimidin-4-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene
CID 145268053
1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78323206
N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-methylpyridin-2-amine;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole
CID 145268068
N-(5-methyl-1,2-oxazol-3-yl)-4-[3-(trifluoromethyl)phenyl]benzenesulfinamide
CID 142872026
N-methyl-N-(3-methylphenyl)-3,4-dihydro-2H-chromen-7-amine
CID 144986840
N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-6-fluoropyridin-2-amine;2-[3-(trifluoromethyl)phenyl]-1,3-thiazole
CID 145268025
N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;3-fluoro-2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine
CID 145268138
1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-4-ylbutane-1,4-dione
CID 78322586
4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 142744232
N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-fluoropyrimidin-2-amine;1-(2-fluoroethyl)-3-(trifluoromethyl)benzene
CID 145268137
7-(4-methylphenyl)-3,4-dihydro-2H-chromene
CID 144987040
12-(aminomethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-methyl-3-(trifluoromethyl)benzene;propane
CID 143642952

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)benzene;N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfinamide?
The IUPAC name of 1-methyl-3-(trifluoromethyl)benzene;N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfinamide (CID 145268021) is 1-methyl-3-(trifluoromethyl)benzene;N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfinamide.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)benzene;N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfinamide?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)benzene;N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfinamide is Cc1cccc(C(F)(F)F)c1.O=S(Nc1ccncn1)c1ccc2c(c1)OCCC2.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)benzene;N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfinamide?
The InChIKey is FLGVECLMDNJRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S.C8H7F3/c17-19(16-13-5-6-14-9-15-13)11-4-3-10-2-1-7-18-12(10)8-11;1-6-3-2-4-7(5-6)8(9,10)11/h3-6,8-9H,1-2,7H2,(H,14,15,16);2-5H,1H3.
What are the key properties of 1-methyl-3-(trifluoromethyl)benzene;N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfinamide?
1-methyl-3-(trifluoromethyl)benzene;N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfinamide has a molecular weight of 435.47 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)benzene;N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfinamide is sourced from PubChem (CID 145268021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).