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

C14H19ClFNO2S — CID 64674743

IUPAC2-(3-chloro-4-fluorophenyl)sulfonyl-4,4-dimethylcyclohexan-1-amine
SMILESCC1(C)CCC(N)C(S(=O)(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H19ClFNO2S/c1-14(2)6-5-12(17)13(8-14)20(18,19)9-3-4-11(16)10(15)7-9/h3-4,7,12-13H,5-6,8,17H2,1-2H3
InChIKeyOFYDVYAKNJNEES-UHFFFAOYSA-N
MW319.83 g/mol
LogP3.16
Rot. Bonds2

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

2-(3-chloro-4-fluorophenyl)sulfonyl-4,4-dimethylcyclohexan-1-amine (PubChem CID 64674743) has the molecular formula C14H19ClFNO2S and a molecular weight of 319.83 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)sulfonyl-4,4-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)sulfonyl-4,4-dimethylcyclohexan-1-amine
PubChem CID64674743
Molecular FormulaC14H19ClFNO2S
Molecular Weight319.83 g/mol
Exact Mass319.08
IUPAC Name2-(3-chloro-4-fluorophenyl)sulfonyl-4,4-dimethylcyclohexan-1-amine
SMILESCC1(C)CCC(N)C(S(=O)(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H19ClFNO2S/c1-14(2)6-5-12(17)13(8-14)20(18,19)9-3-4-11(16)10(15)7-9/h3-4,7,12-13H,5-6,8,17H2,1-2H3
InChIKeyOFYDVYAKNJNEES-UHFFFAOYSA-N
XLogP3.16
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)sulfonyl-4,4-dimethylcyclohexan-1-amine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)sulfonyl-4,4-dimethylcyclohexan-1-amine (CID 64674743) is 2-(3-chloro-4-fluorophenyl)sulfonyl-4,4-dimethylcyclohexan-1-amine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)sulfonyl-4,4-dimethylcyclohexan-1-amine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)sulfonyl-4,4-dimethylcyclohexan-1-amine is CC1(C)CCC(N)C(S(=O)(=O)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)sulfonyl-4,4-dimethylcyclohexan-1-amine?
The InChIKey is OFYDVYAKNJNEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO2S/c1-14(2)6-5-12(17)13(8-14)20(18,19)9-3-4-11(16)10(15)7-9/h3-4,7,12-13H,5-6,8,17H2,1-2H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)sulfonyl-4,4-dimethylcyclohexan-1-amine?
2-(3-chloro-4-fluorophenyl)sulfonyl-4,4-dimethylcyclohexan-1-amine has a molecular weight of 319.83 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)sulfonyl-4,4-dimethylcyclohexan-1-amine is sourced from PubChem (CID 64674743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).