3-(3-chlorophenyl)sulfanyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbaldehyde

C20H15ClF7NOS — CID 134374136

IUPAC3-(3-chlorophenyl)sulfanyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbaldehyde
SMILESO=CN1CCC(Sc2cccc(Cl)c2)(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)C1
InChIInChI=1S/C20H15ClF7NOS/c21-15-2-1-3-16(10-15)31-17(8-9-29(11-17)12-30)13-4-6-14(7-5-13)18(22,19(23,24)25)20(26,27)28/h1-7,10,12H,8-9,11H2
InChIKeyGJWYJOKHANNADH-UHFFFAOYSA-N
MW485.85 g/mol
LogP6.48
Rot. Bonds5

About 3-(3-chlorophenyl)sulfanyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbaldehyde

3-(3-chlorophenyl)sulfanyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbaldehyde (PubChem CID 134374136) has the molecular formula C20H15ClF7NOS and a molecular weight of 485.85 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfanyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfanyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbaldehyde
PubChem CID134374136
Molecular FormulaC20H15ClF7NOS
Molecular Weight485.85 g/mol
Exact Mass485.05
IUPAC Name3-(3-chlorophenyl)sulfanyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbaldehyde
SMILESO=CN1CCC(Sc2cccc(Cl)c2)(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)C1
InChIInChI=1S/C20H15ClF7NOS/c21-15-2-1-3-16(10-15)31-17(8-9-29(11-17)12-30)13-4-6-14(7-5-13)18(22,19(23,24)25)20(26,27)28/h1-7,10,12H,8-9,11H2
InChIKeyGJWYJOKHANNADH-UHFFFAOYSA-N
XLogP6.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.85
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(oxan-4-yl)phenyl]sulfonylpyrrolidine-1-carbaldehyde
CID 134374480
benzyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylsulfanylpyrrolidine-1-carboxylate
CID 134374350
4-[3-(3-chlorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 118207913
2-[(3-chlorophenyl)sulfanylamino]-2-methylpropanal
CID 144522854
4-fluoro-4-[4-(trifluoromethyl)benzoyl]piperidine-1-carbaldehyde
CID 166170822
methyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate
CID 117035077
4-(3-chlorophenyl)sulfanyl-3,5-difluorobenzoic acid
CID 63537040
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde
CID 108530906
1-(3-chlorophenyl)-4-(trifluoromethyl)piperazine
CID 174396621
3-chloro-3-naphthalen-2-yloxypyrrolidine-1-carbaldehyde
CID 54166962
3-(3-chlorophenyl)sulfanyloxetane-3-carboxylic acid
CID 117035195

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfanyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbaldehyde?
The IUPAC name of 3-(3-chlorophenyl)sulfanyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbaldehyde (CID 134374136) is 3-(3-chlorophenyl)sulfanyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 3-(3-chlorophenyl)sulfanyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbaldehyde?
The canonical SMILES for 3-(3-chlorophenyl)sulfanyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbaldehyde is O=CN1CCC(Sc2cccc(Cl)c2)(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)C1.
What is the InChIKey of 3-(3-chlorophenyl)sulfanyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbaldehyde?
The InChIKey is GJWYJOKHANNADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF7NOS/c21-15-2-1-3-16(10-15)31-17(8-9-29(11-17)12-30)13-4-6-14(7-5-13)18(22,19(23,24)25)20(26,27)28/h1-7,10,12H,8-9,11H2.
What are the key properties of 3-(3-chlorophenyl)sulfanyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbaldehyde?
3-(3-chlorophenyl)sulfanyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbaldehyde has a molecular weight of 485.85 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfanyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 134374136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).