3-(iodomethyl)-1-(4-methylphenyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrolidine

C19H17F13IN — CID 102093058

IUPAC3-(iodomethyl)-1-(4-methylphenyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrolidine
SMILESCc1ccc(N2CC(CI)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2)cc1
InChIInChI=1S/C19H17F13IN/c1-10-2-4-13(5-3-10)34-8-11(12(7-33)9-34)6-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h2-5,11-12H,6-9H2,1H3
InChIKeyJXXSIDNSBJPBKA-UHFFFAOYSA-N
MW633.23 g/mol
LogP7.61
Rot. Bonds8

About 3-(iodomethyl)-1-(4-methylphenyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrolidine

3-(iodomethyl)-1-(4-methylphenyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrolidine (PubChem CID 102093058) has the molecular formula C19H17F13IN and a molecular weight of 633.23 g/mol. Its IUPAC name is 3-(iodomethyl)-1-(4-methylphenyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrolidine.

Molecular Properties

Compound Name3-(iodomethyl)-1-(4-methylphenyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrolidine
PubChem CID102093058
Molecular FormulaC19H17F13IN
Molecular Weight633.23 g/mol
Exact Mass633.02
IUPAC Name3-(iodomethyl)-1-(4-methylphenyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrolidine
SMILESCc1ccc(N2CC(CI)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2)cc1
InChIInChI=1S/C19H17F13IN/c1-10-2-4-13(5-3-10)34-8-11(12(7-33)9-34)6-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h2-5,11-12H,6-9H2,1H3
InChIKeyJXXSIDNSBJPBKA-UHFFFAOYSA-N
XLogP7.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.23
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-Dimethyl-4-(tridecafluorohexyl)aniline
CID 2752545
Benzenamine, 4-(heptadecafluorooctyl)-N,N-dimethyl-
CID 10951638
N,N-dimethyl-4-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]aniline
CID 44456404
N,N-dimethyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]aniline
CID 44456405
N,4-dimethyl-N-(trifluoromethyl)aniline
CID 68392216
Pyrrolidine, 1-(4-methylphenyl)-
CID 143126
N,N-dimethyl-4-(trifluoromethyl)aniline
CID 6432341
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-N,N-dimethylaniline
CID 9882426
N,N,N-Triethyl-4-methylanilinium iodide
CID 51945
N,N-dibutyl-4-ethenylaniline
CID 15763454
N,N-dimethyl-4-(2-pyrrolidin-1-ylethyl)aniline
CID 44456406
N-methyl-N,4-bis(trifluoromethyl)aniline
CID 162674916

Frequently Asked Questions

What is the IUPAC name of 3-(iodomethyl)-1-(4-methylphenyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrolidine?
The IUPAC name of 3-(iodomethyl)-1-(4-methylphenyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrolidine (CID 102093058) is 3-(iodomethyl)-1-(4-methylphenyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrolidine.
What is the SMILES notation for 3-(iodomethyl)-1-(4-methylphenyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrolidine?
The canonical SMILES for 3-(iodomethyl)-1-(4-methylphenyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrolidine is Cc1ccc(N2CC(CI)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2)cc1.
What is the InChIKey of 3-(iodomethyl)-1-(4-methylphenyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrolidine?
The InChIKey is JXXSIDNSBJPBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F13IN/c1-10-2-4-13(5-3-10)34-8-11(12(7-33)9-34)6-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h2-5,11-12H,6-9H2,1H3.
What are the key properties of 3-(iodomethyl)-1-(4-methylphenyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrolidine?
3-(iodomethyl)-1-(4-methylphenyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrolidine has a molecular weight of 633.23 g/mol, XLogP of 7.61, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodomethyl)-1-(4-methylphenyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyrrolidine is sourced from PubChem (CID 102093058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).