5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethylcyclopentan-1-amine

C13H17ClFNOS — CID 115477293

IUPAC5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethylcyclopentan-1-amine
SMILESCC1(C)CCC(S(=O)c2ccc(F)c(Cl)c2)C1N
InChIInChI=1S/C13H17ClFNOS/c1-13(2)6-5-11(12(13)16)18(17)8-3-4-10(15)9(14)7-8/h3-4,7,11-12H,5-6,16H2,1-2H3
InChIKeyPSDSEEBCZMNSKP-UHFFFAOYSA-N
MW289.80 g/mol
LogP3.10
Rot. Bonds2

About 5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethylcyclopentan-1-amine

5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethylcyclopentan-1-amine (PubChem CID 115477293) has the molecular formula C13H17ClFNOS and a molecular weight of 289.80 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethylcyclopentan-1-amine.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethylcyclopentan-1-amine
PubChem CID115477293
Molecular FormulaC13H17ClFNOS
Molecular Weight289.80 g/mol
Exact Mass289.07
IUPAC Name5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethylcyclopentan-1-amine
SMILESCC1(C)CCC(S(=O)c2ccc(F)c(Cl)c2)C1N
InChIInChI=1S/C13H17ClFNOS/c1-13(2)6-5-11(12(13)16)18(17)8-3-4-10(15)9(14)7-8/h3-4,7,11-12H,5-6,16H2,1-2H3
InChIKeyPSDSEEBCZMNSKP-UHFFFAOYSA-N
XLogP3.10
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.80
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethylcyclopentan-1-amine?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethylcyclopentan-1-amine (CID 115477293) is 5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethylcyclopentan-1-amine.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethylcyclopentan-1-amine?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethylcyclopentan-1-amine is CC1(C)CCC(S(=O)c2ccc(F)c(Cl)c2)C1N.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethylcyclopentan-1-amine?
The InChIKey is PSDSEEBCZMNSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNOS/c1-13(2)6-5-11(12(13)16)18(17)8-3-4-10(15)9(14)7-8/h3-4,7,11-12H,5-6,16H2,1-2H3.
What are the key properties of 5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethylcyclopentan-1-amine?
5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethylcyclopentan-1-amine has a molecular weight of 289.80 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethylcyclopentan-1-amine is sourced from PubChem (CID 115477293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).