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

C15H21ClFNOS — CID 115477315

IUPAC5-(3-chloro-4-fluorophenyl)sulfinyl-N-ethyl-2,2-dimethylcyclopentan-1-amine
SMILESCCNC1C(S(=O)c2ccc(F)c(Cl)c2)CCC1(C)C
InChIInChI=1S/C15H21ClFNOS/c1-4-18-14-13(7-8-15(14,2)3)20(19)10-5-6-12(17)11(16)9-10/h5-6,9,13-14,18H,4,7-8H2,1-3H3
InChIKeyBFRDOUMWNJBPBD-UHFFFAOYSA-N
MW317.86 g/mol
LogP3.75
Rot. Bonds4

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

5-(3-chloro-4-fluorophenyl)sulfinyl-N-ethyl-2,2-dimethylcyclopentan-1-amine (PubChem CID 115477315) has the molecular formula C15H21ClFNOS and a molecular weight of 317.86 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)sulfinyl-N-ethyl-2,2-dimethylcyclopentan-1-amine.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)sulfinyl-N-ethyl-2,2-dimethylcyclopentan-1-amine
PubChem CID115477315
Molecular FormulaC15H21ClFNOS
Molecular Weight317.86 g/mol
Exact Mass317.10
IUPAC Name5-(3-chloro-4-fluorophenyl)sulfinyl-N-ethyl-2,2-dimethylcyclopentan-1-amine
SMILESCCNC1C(S(=O)c2ccc(F)c(Cl)c2)CCC1(C)C
InChIInChI=1S/C15H21ClFNOS/c1-4-18-14-13(7-8-15(14,2)3)20(19)10-5-6-12(17)11(16)9-10/h5-6,9,13-14,18H,4,7-8H2,1-3H3
InChIKeyBFRDOUMWNJBPBD-UHFFFAOYSA-N
XLogP3.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 53.75
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-N-ethyl-2,2-dimethylcyclopentan-1-amine?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)sulfinyl-N-ethyl-2,2-dimethylcyclopentan-1-amine (CID 115477315) is 5-(3-chloro-4-fluorophenyl)sulfinyl-N-ethyl-2,2-dimethylcyclopentan-1-amine.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)sulfinyl-N-ethyl-2,2-dimethylcyclopentan-1-amine?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)sulfinyl-N-ethyl-2,2-dimethylcyclopentan-1-amine is CCNC1C(S(=O)c2ccc(F)c(Cl)c2)CCC1(C)C.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)sulfinyl-N-ethyl-2,2-dimethylcyclopentan-1-amine?
The InChIKey is BFRDOUMWNJBPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNOS/c1-4-18-14-13(7-8-15(14,2)3)20(19)10-5-6-12(17)11(16)9-10/h5-6,9,13-14,18H,4,7-8H2,1-3H3.
What are the key properties of 5-(3-chloro-4-fluorophenyl)sulfinyl-N-ethyl-2,2-dimethylcyclopentan-1-amine?
5-(3-chloro-4-fluorophenyl)sulfinyl-N-ethyl-2,2-dimethylcyclopentan-1-amine has a molecular weight of 317.86 g/mol, XLogP of 3.75, 4 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-N-ethyl-2,2-dimethylcyclopentan-1-amine is sourced from PubChem (CID 115477315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).