1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(naphthalen-1-ylsulfinylamino)methyl]pyrrolidine-1-carboxylate

C19H18F6N2O3S — CID 123626547

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(naphthalen-1-ylsulfinylamino)methyl]pyrrolidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)c2cccc3ccccc23)C1
InChIInChI=1S/C19H18F6N2O3S/c20-18(21,22)16(19(23,24)25)30-17(28)27-9-8-12(11-27)10-26-31(29)15-7-3-5-13-4-1-2-6-14(13)15/h1-7,12,16,26H,8-11H2
InChIKeyBORJEWXXGGLMSY-UHFFFAOYSA-N
MW468.42 g/mol
LogP4.40
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(naphthalen-1-ylsulfinylamino)methyl]pyrrolidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(naphthalen-1-ylsulfinylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 123626547) has the molecular formula C19H18F6N2O3S and a molecular weight of 468.42 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(naphthalen-1-ylsulfinylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(naphthalen-1-ylsulfinylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID123626547
Molecular FormulaC19H18F6N2O3S
Molecular Weight468.42 g/mol
Exact Mass468.09
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(naphthalen-1-ylsulfinylamino)methyl]pyrrolidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)c2cccc3ccccc23)C1
InChIInChI=1S/C19H18F6N2O3S/c20-18(21,22)16(19(23,24)25)30-17(28)27-9-8-12(11-27)10-26-31(29)15-7-3-5-13-4-1-2-6-14(13)15/h1-7,12,16,26H,8-11H2
InChIKeyBORJEWXXGGLMSY-UHFFFAOYSA-N
XLogP4.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(naphthalen-1-ylsulfinylamino)methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-4-[[naphthalen-1-yl(sulfino)amino]methyl]piperidine
CID 123142550
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperidine-1-carboxylate
CID 89480931
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate
CID 89480812
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 89483571
1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylpyrrolidine-1-carboxylate
CID 123284912
2-chloro-5-[[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidin-4-yl]methyl-sulfinoamino]pyridine
CID 89480851
1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[2-(2-phenylethyl)hydrazinyl]ethyl]azetidine-1-carboxylate
CID 151837035
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-bromo-2-pyridinyl)amino]piperidine-1-carboxylate
CID 89480970
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-(4-methoxycarbonylphenyl)sulfonylethyl]piperidine-1-carboxylate
CID 164953315
[4-(ethylaminomethyl)piperidin-1-yl]-naphthalen-1-ylmethanone
CID 119645989
1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[3-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate
CID 140610447
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(naphthalen-1-ylsulfinylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(naphthalen-1-ylsulfinylamino)methyl]pyrrolidine-1-carboxylate (CID 123626547) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(naphthalen-1-ylsulfinylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(naphthalen-1-ylsulfinylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(naphthalen-1-ylsulfinylamino)methyl]pyrrolidine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)c2cccc3ccccc23)C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(naphthalen-1-ylsulfinylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is BORJEWXXGGLMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N2O3S/c20-18(21,22)16(19(23,24)25)30-17(28)27-9-8-12(11-27)10-26-31(29)15-7-3-5-13-4-1-2-6-14(13)15/h1-7,12,16,26H,8-11H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(naphthalen-1-ylsulfinylamino)methyl]pyrrolidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(naphthalen-1-ylsulfinylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 468.42 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(naphthalen-1-ylsulfinylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123626547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).