1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N-methyl-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]pyrazol-5-amine

C18H13F14N3O3S — CID 86644449

IUPAC1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N-methyl-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]pyrazol-5-amine
SMILESCNc1cc(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)nn1-c1cc(S(=O)CC(F)(F)F)c(C)cc1F
InChIInChI=1S/C18H13F14N3O3S/c1-7-3-8(19)9(4-10(7)39(36)6-14(21,22)23)35-11(33-2)5-12(34-35)37-15(24,25)13(20)38-18(31,32)16(26,27)17(28,29)30/h3-5,13,33H,6H2,1-2H3
InChIKeyBBTUUPVOHQIROA-UHFFFAOYSA-N
MW617.36 g/mol
LogP6.11
Rot. Bonds10

About 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N-methyl-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]pyrazol-5-amine

1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N-methyl-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]pyrazol-5-amine (PubChem CID 86644449) has the molecular formula C18H13F14N3O3S and a molecular weight of 617.36 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N-methyl-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]pyrazol-5-amine.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N-methyl-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]pyrazol-5-amine
PubChem CID86644449
Molecular FormulaC18H13F14N3O3S
Molecular Weight617.36 g/mol
Exact Mass617.05
IUPAC Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N-methyl-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]pyrazol-5-amine
SMILESCNc1cc(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)nn1-c1cc(S(=O)CC(F)(F)F)c(C)cc1F
InChIInChI=1S/C18H13F14N3O3S/c1-7-3-8(19)9(4-10(7)39(36)6-14(21,22)23)35-11(33-2)5-12(34-35)37-15(24,25)13(20)38-18(31,32)16(26,27)17(28,29)30/h3-5,13,33H,6H2,1-2H3
InChIKeyBBTUUPVOHQIROA-UHFFFAOYSA-N
XLogP6.11
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.36
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4,5-dichloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole
CID 86644441
1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 88989974
1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51030011
3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylquinazolin-4-one
CID 71510619
3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-1,2,4-triazole
CID 58152692
2-[2-fluoro-4-methyl-5-[(R)-2,2,2-trifluoroethylsulfinyl]phenyl]-3H-isoindol-1-one
CID 178073603
2,2-difluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N'-methylethanimidamide
CID 134569805
1-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]imidazolidine
CID 151810783
2-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
CID 90160016
1-[5-(cyclopropylmethylsulfinyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole
CID 58152684
1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole
CID 123790336
1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 58173239

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N-methyl-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]pyrazol-5-amine?
The IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N-methyl-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]pyrazol-5-amine (CID 86644449) is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N-methyl-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]pyrazol-5-amine.
What is the SMILES notation for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N-methyl-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]pyrazol-5-amine?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N-methyl-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]pyrazol-5-amine is CNc1cc(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)nn1-c1cc(S(=O)CC(F)(F)F)c(C)cc1F.
What is the InChIKey of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N-methyl-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]pyrazol-5-amine?
The InChIKey is BBTUUPVOHQIROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F14N3O3S/c1-7-3-8(19)9(4-10(7)39(36)6-14(21,22)23)35-11(33-2)5-12(34-35)37-15(24,25)13(20)38-18(31,32)16(26,27)17(28,29)30/h3-5,13,33H,6H2,1-2H3.
What are the key properties of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N-methyl-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]pyrazol-5-amine?
1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N-methyl-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]pyrazol-5-amine has a molecular weight of 617.36 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N-methyl-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]pyrazol-5-amine is sourced from PubChem (CID 86644449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).