5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethyl-N-propylcyclopentan-1-amine

C16H23ClFNOS — CID 115477314

IUPAC5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethyl-N-propylcyclopentan-1-amine
SMILESCCCNC1C(S(=O)c2ccc(F)c(Cl)c2)CCC1(C)C
InChIInChI=1S/C16H23ClFNOS/c1-4-9-19-15-14(7-8-16(15,2)3)21(20)11-5-6-13(18)12(17)10-11/h5-6,10,14-15,19H,4,7-9H2,1-3H3
InChIKeyYUCQVJSWCXSMQL-UHFFFAOYSA-N
MW331.88 g/mol
LogP4.14
Rot. Bonds5

About 5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethyl-N-propylcyclopentan-1-amine

5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethyl-N-propylcyclopentan-1-amine (PubChem CID 115477314) has the molecular formula C16H23ClFNOS and a molecular weight of 331.88 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethyl-N-propylcyclopentan-1-amine.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethyl-N-propylcyclopentan-1-amine
PubChem CID115477314
Molecular FormulaC16H23ClFNOS
Molecular Weight331.88 g/mol
Exact Mass331.12
IUPAC Name5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethyl-N-propylcyclopentan-1-amine
SMILESCCCNC1C(S(=O)c2ccc(F)c(Cl)c2)CCC1(C)C
InChIInChI=1S/C16H23ClFNOS/c1-4-9-19-15-14(7-8-16(15,2)3)21(20)11-5-6-13(18)12(17)10-11/h5-6,10,14-15,19H,4,7-9H2,1-3H3
InChIKeyYUCQVJSWCXSMQL-UHFFFAOYSA-N
XLogP4.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.88
LogP ≤ 54.14
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-dimethyl-N-propylcyclopentan-1-amine?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethyl-N-propylcyclopentan-1-amine (CID 115477314) is 5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethyl-N-propylcyclopentan-1-amine.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethyl-N-propylcyclopentan-1-amine?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethyl-N-propylcyclopentan-1-amine is CCCNC1C(S(=O)c2ccc(F)c(Cl)c2)CCC1(C)C.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethyl-N-propylcyclopentan-1-amine?
The InChIKey is YUCQVJSWCXSMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNOS/c1-4-9-19-15-14(7-8-16(15,2)3)21(20)11-5-6-13(18)12(17)10-11/h5-6,10,14-15,19H,4,7-9H2,1-3H3.
What are the key properties of 5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethyl-N-propylcyclopentan-1-amine?
5-(3-chloro-4-fluorophenyl)sulfinyl-2,2-dimethyl-N-propylcyclopentan-1-amine has a molecular weight of 331.88 g/mol, XLogP of 4.14, 5 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-dimethyl-N-propylcyclopentan-1-amine is sourced from PubChem (CID 115477314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).