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

C14H27F2NO2S — CID 105113282

IUPAC1-(4,4-difluorocyclohexyl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)C1CCC(F)(F)CC1
InChIInChI=1S/C14H27F2NO2S/c1-3-10-17-13(5-4-11-20(2,18)19)12-6-8-14(15,16)9-7-12/h12-13,17H,3-11H2,1-2H3
InChIKeyFTDDAFGYVXYUIL-UHFFFAOYSA-N
MW311.44 g/mol
LogP3.00
Rot. Bonds8

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

1-(4,4-difluorocyclohexyl)-4-methylsulfonyl-N-propylbutan-1-amine (PubChem CID 105113282) has the molecular formula C14H27F2NO2S and a molecular weight of 311.44 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-4-methylsulfonyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-4-methylsulfonyl-N-propylbutan-1-amine
PubChem CID105113282
Molecular FormulaC14H27F2NO2S
Molecular Weight311.44 g/mol
Exact Mass311.17
IUPAC Name1-(4,4-difluorocyclohexyl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)C1CCC(F)(F)CC1
InChIInChI=1S/C14H27F2NO2S/c1-3-10-17-13(5-4-11-20(2,18)19)12-6-8-14(15,16)9-7-12/h12-13,17H,3-11H2,1-2H3
InChIKeyFTDDAFGYVXYUIL-UHFFFAOYSA-N
XLogP3.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.44
LogP ≤ 53.00
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-methylsulfonyl-N-propylbutan-1-amine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-4-methylsulfonyl-N-propylbutan-1-amine (CID 105113282) is 1-(4,4-difluorocyclohexyl)-4-methylsulfonyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-4-methylsulfonyl-N-propylbutan-1-amine is CCCNC(CCCS(C)(=O)=O)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The InChIKey is FTDDAFGYVXYUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F2NO2S/c1-3-10-17-13(5-4-11-20(2,18)19)12-6-8-14(15,16)9-7-12/h12-13,17H,3-11H2,1-2H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-4-methylsulfonyl-N-propylbutan-1-amine?
1-(4,4-difluorocyclohexyl)-4-methylsulfonyl-N-propylbutan-1-amine has a molecular weight of 311.44 g/mol, XLogP of 3.00, 8 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-methylsulfonyl-N-propylbutan-1-amine is sourced from PubChem (CID 105113282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).