N-[2-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide

C13H25F3N2O2S — CID 83047655

IUPACN-[2-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCN(C1CCCCC1CN)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C13H25F3N2O2S/c1-2-18(12-7-4-3-6-11(12)10-17)21(19,20)9-5-8-13(14,15)16/h11-12H,2-10,17H2,1H3
InChIKeyDFEWBHOQKRSXOR-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.50
Rot. Bonds7

About N-[2-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide

N-[2-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83047655) has the molecular formula C13H25F3N2O2S and a molecular weight of 330.42 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83047655
Molecular FormulaC13H25F3N2O2S
Molecular Weight330.42 g/mol
Exact Mass330.16
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCN(C1CCCCC1CN)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C13H25F3N2O2S/c1-2-18(12-7-4-3-6-11(12)10-17)21(19,20)9-5-8-13(14,15)16/h11-12H,2-10,17H2,1H3
InChIKeyDFEWBHOQKRSXOR-UHFFFAOYSA-N
XLogP2.50
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide (CID 83047655) is N-[2-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide is CCN(C1CCCCC1CN)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is DFEWBHOQKRSXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2O2S/c1-2-18(12-7-4-3-6-11(12)10-17)21(19,20)9-5-8-13(14,15)16/h11-12H,2-10,17H2,1H3.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide?
N-[2-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 330.42 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83047655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).