4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine

C13H24F3NO2S — CID 105152704

IUPAC4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine
SMILESCCS(=O)(=O)CCCC(N)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H24F3NO2S/c1-2-20(18,19)9-3-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h10-12H,2-9,17H2,1H3
InChIKeyRKOZGZRLDSGZPF-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.90
Rot. Bonds6

About 4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine

4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine (PubChem CID 105152704) has the molecular formula C13H24F3NO2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine.

Molecular Properties

Compound Name4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine
PubChem CID105152704
Molecular FormulaC13H24F3NO2S
Molecular Weight315.40 g/mol
Exact Mass315.15
IUPAC Name4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine
SMILESCCS(=O)(=O)CCCC(N)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H24F3NO2S/c1-2-20(18,19)9-3-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h10-12H,2-9,17H2,1H3
InChIKeyRKOZGZRLDSGZPF-UHFFFAOYSA-N
XLogP2.90
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine?
The IUPAC name of 4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine (CID 105152704) is 4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine.
What is the SMILES notation for 4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine?
The canonical SMILES for 4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine is CCS(=O)(=O)CCCC(N)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine?
The InChIKey is RKOZGZRLDSGZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO2S/c1-2-20(18,19)9-3-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h10-12H,2-9,17H2,1H3.
What are the key properties of 4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine?
4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine has a molecular weight of 315.40 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine is sourced from PubChem (CID 105152704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).