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

C13H25F3N2O2S — CID 83048542

IUPACN-[1-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCN(C1(CN)CCCCC1)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C13H25F3N2O2S/c1-2-18(12(11-17)7-4-3-5-8-12)21(19,20)10-6-9-13(14,15)16/h2-11,17H2,1H3
InChIKeyCHYUYKIBMJDIPH-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.64
Rot. Bonds7

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

N-[1-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83048542) has the molecular formula C13H25F3N2O2S and a molecular weight of 330.42 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83048542
Molecular FormulaC13H25F3N2O2S
Molecular Weight330.42 g/mol
Exact Mass330.16
IUPAC NameN-[1-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCN(C1(CN)CCCCC1)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C13H25F3N2O2S/c1-2-18(12(11-17)7-4-3-5-8-12)21(19,20)10-6-9-13(14,15)16/h2-11,17H2,1H3
InChIKeyCHYUYKIBMJDIPH-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[1-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide (CID 83048542) is N-[1-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[1-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[1-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide is CCN(C1(CN)CCCCC1)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-[1-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is CHYUYKIBMJDIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2O2S/c1-2-18(12(11-17)7-4-3-5-8-12)21(19,20)10-6-9-13(14,15)16/h2-11,17H2,1H3.
What are the key properties of N-[1-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide?
N-[1-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 330.42 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83048542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).