1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-propylbutan-1-amine

C15H29F2NO2S — CID 105152625

IUPAC1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(=O)(=O)CC)C1CCC(F)(F)CC1
InChIInChI=1S/C15H29F2NO2S/c1-3-11-18-14(6-5-12-21(19,20)4-2)13-7-9-15(16,17)10-8-13/h13-14,18H,3-12H2,1-2H3
InChIKeyZCYCZWKYXZETCJ-UHFFFAOYSA-N
MW325.47 g/mol
LogP3.39
Rot. Bonds9

About 1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-propylbutan-1-amine

1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-propylbutan-1-amine (PubChem CID 105152625) has the molecular formula C15H29F2NO2S and a molecular weight of 325.47 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-propylbutan-1-amine
PubChem CID105152625
Molecular FormulaC15H29F2NO2S
Molecular Weight325.47 g/mol
Exact Mass325.19
IUPAC Name1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(=O)(=O)CC)C1CCC(F)(F)CC1
InChIInChI=1S/C15H29F2NO2S/c1-3-11-18-14(6-5-12-21(19,20)4-2)13-7-9-15(16,17)10-8-13/h13-14,18H,3-12H2,1-2H3
InChIKeyZCYCZWKYXZETCJ-UHFFFAOYSA-N
XLogP3.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-propylbutan-1-amine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-propylbutan-1-amine (CID 105152625) is 1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-propylbutan-1-amine is CCCNC(CCCS(=O)(=O)CC)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-propylbutan-1-amine?
The InChIKey is ZCYCZWKYXZETCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F2NO2S/c1-3-11-18-14(6-5-12-21(19,20)4-2)13-7-9-15(16,17)10-8-13/h13-14,18H,3-12H2,1-2H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-propylbutan-1-amine?
1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-propylbutan-1-amine has a molecular weight of 325.47 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-propylbutan-1-amine is sourced from PubChem (CID 105152625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).