N-ethyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine

C14H22FNO2S — CID 62515080

IUPACN-ethyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine
SMILESCCNCC(CCS(C)(=O)=O)Cc1cccc(F)c1
InChIInChI=1S/C14H22FNO2S/c1-3-16-11-13(7-8-19(2,17)18)9-12-5-4-6-14(15)10-12/h4-6,10,13,16H,3,7-9,11H2,1-2H3
InChIKeyKBGDPFUOQUXAGV-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.03
Rot. Bonds8

About N-ethyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine

N-ethyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine (PubChem CID 62515080) has the molecular formula C14H22FNO2S and a molecular weight of 287.40 g/mol. Its IUPAC name is N-ethyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine
PubChem CID62515080
Molecular FormulaC14H22FNO2S
Molecular Weight287.40 g/mol
Exact Mass287.14
IUPAC NameN-ethyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine
SMILESCCNCC(CCS(C)(=O)=O)Cc1cccc(F)c1
InChIInChI=1S/C14H22FNO2S/c1-3-16-11-13(7-8-19(2,17)18)9-12-5-4-6-14(15)10-12/h4-6,10,13,16H,3,7-9,11H2,1-2H3
InChIKeyKBGDPFUOQUXAGV-UHFFFAOYSA-N
XLogP2.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine?
The IUPAC name of N-ethyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine (CID 62515080) is N-ethyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for N-ethyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine?
The canonical SMILES for N-ethyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine is CCNCC(CCS(C)(=O)=O)Cc1cccc(F)c1.
What is the InChIKey of N-ethyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine?
The InChIKey is KBGDPFUOQUXAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO2S/c1-3-16-11-13(7-8-19(2,17)18)9-12-5-4-6-14(15)10-12/h4-6,10,13,16H,3,7-9,11H2,1-2H3.
What are the key properties of N-ethyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine?
N-ethyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine has a molecular weight of 287.40 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 62515080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).