3-(2,2-difluoroethoxy)-N-ethyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine

C14H27F2NO3S — CID 103149570

IUPAC3-(2,2-difluoroethoxy)-N-ethyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine
SMILESCCNC(CCOCC(F)F)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C14H27F2NO3S/c1-3-17-13(7-8-20-10-14(15)16)11-5-4-6-12(9-11)21(2,18)19/h11-14,17H,3-10H2,1-2H3
InChIKeyACUOQJGAKMBCSA-UHFFFAOYSA-N
MW327.44 g/mol
LogP2.24
Rot. Bonds9

About 3-(2,2-difluoroethoxy)-N-ethyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine

3-(2,2-difluoroethoxy)-N-ethyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine (PubChem CID 103149570) has the molecular formula C14H27F2NO3S and a molecular weight of 327.44 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-N-ethyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-N-ethyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine
PubChem CID103149570
Molecular FormulaC14H27F2NO3S
Molecular Weight327.44 g/mol
Exact Mass327.17
IUPAC Name3-(2,2-difluoroethoxy)-N-ethyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine
SMILESCCNC(CCOCC(F)F)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C14H27F2NO3S/c1-3-17-13(7-8-20-10-14(15)16)11-5-4-6-12(9-11)21(2,18)19/h11-14,17H,3-10H2,1-2H3
InChIKeyACUOQJGAKMBCSA-UHFFFAOYSA-N
XLogP2.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 75508680
1-(3-Methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148029
N-methyl-1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148297
3-(2,2-Difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-amine
CID 103148900
3-(2,2-difluoroethoxy)-N-methyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine
CID 103149236
N-ethyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103215868
1-(3-Methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103215869
N-methyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103215871
1-(3-Methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
CID 103474877
3-[2-Fluoro-2-(3-methylsulfonylcyclohexyl)propyl]morpholine
CID 116011353
N-ethyl-3-methylsulfonyl-1-(oxan-3-yl)propan-1-amine
CID 65331658
4-ethylsulfonyl-1-(oxan-3-yl)-N-propylbutan-1-amine
CID 65332208

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-N-ethyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine?
The IUPAC name of 3-(2,2-difluoroethoxy)-N-ethyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine (CID 103149570) is 3-(2,2-difluoroethoxy)-N-ethyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-N-ethyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine?
The canonical SMILES for 3-(2,2-difluoroethoxy)-N-ethyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine is CCNC(CCOCC(F)F)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-N-ethyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine?
The InChIKey is ACUOQJGAKMBCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F2NO3S/c1-3-17-13(7-8-20-10-14(15)16)11-5-4-6-12(9-11)21(2,18)19/h11-14,17H,3-10H2,1-2H3.
What are the key properties of 3-(2,2-difluoroethoxy)-N-ethyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine?
3-(2,2-difluoroethoxy)-N-ethyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine has a molecular weight of 327.44 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-N-ethyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine is sourced from PubChem (CID 103149570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).