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

C14H19ClFNOS — CID 115477372

IUPAC2-(3-chloro-4-fluorophenyl)sulfinyl-3,5-dimethylcyclohexan-1-amine
SMILESCC1CC(C)C(S(=O)c2ccc(F)c(Cl)c2)C(N)C1
InChIInChI=1S/C14H19ClFNOS/c1-8-5-9(2)14(13(17)6-8)19(18)10-3-4-12(16)11(15)7-10/h3-4,7-9,13-14H,5-6,17H2,1-2H3
InChIKeyWLDLQVSIMYSADD-UHFFFAOYSA-N
MW303.83 g/mol
LogP3.35
Rot. Bonds2

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

2-(3-chloro-4-fluorophenyl)sulfinyl-3,5-dimethylcyclohexan-1-amine (PubChem CID 115477372) has the molecular formula C14H19ClFNOS and a molecular weight of 303.83 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)sulfinyl-3,5-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)sulfinyl-3,5-dimethylcyclohexan-1-amine
PubChem CID115477372
Molecular FormulaC14H19ClFNOS
Molecular Weight303.83 g/mol
Exact Mass303.09
IUPAC Name2-(3-chloro-4-fluorophenyl)sulfinyl-3,5-dimethylcyclohexan-1-amine
SMILESCC1CC(C)C(S(=O)c2ccc(F)c(Cl)c2)C(N)C1
InChIInChI=1S/C14H19ClFNOS/c1-8-5-9(2)14(13(17)6-8)19(18)10-3-4-12(16)11(15)7-10/h3-4,7-9,13-14H,5-6,17H2,1-2H3
InChIKeyWLDLQVSIMYSADD-UHFFFAOYSA-N
XLogP3.35
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)sulfinyl-3,5-dimethylcyclohexan-1-amine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)sulfinyl-3,5-dimethylcyclohexan-1-amine (CID 115477372) is 2-(3-chloro-4-fluorophenyl)sulfinyl-3,5-dimethylcyclohexan-1-amine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)sulfinyl-3,5-dimethylcyclohexan-1-amine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)sulfinyl-3,5-dimethylcyclohexan-1-amine is CC1CC(C)C(S(=O)c2ccc(F)c(Cl)c2)C(N)C1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)sulfinyl-3,5-dimethylcyclohexan-1-amine?
The InChIKey is WLDLQVSIMYSADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNOS/c1-8-5-9(2)14(13(17)6-8)19(18)10-3-4-12(16)11(15)7-10/h3-4,7-9,13-14H,5-6,17H2,1-2H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)sulfinyl-3,5-dimethylcyclohexan-1-amine?
2-(3-chloro-4-fluorophenyl)sulfinyl-3,5-dimethylcyclohexan-1-amine has a molecular weight of 303.83 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)sulfinyl-3,5-dimethylcyclohexan-1-amine is sourced from PubChem (CID 115477372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).