N-[2-(3,4-difluorophenyl)sulfanylethyl]-4-ethoxybutan-1-amine

C14H21F2NOS — CID 62576156

IUPACN-[2-(3,4-difluorophenyl)sulfanylethyl]-4-ethoxybutan-1-amine
SMILESCCOCCCCNCCSc1ccc(F)c(F)c1
InChIInChI=1S/C14H21F2NOS/c1-2-18-9-4-3-7-17-8-10-19-12-5-6-13(15)14(16)11-12/h5-6,11,17H,2-4,7-10H2,1H3
InChIKeyMYSHGCHJTSECLX-UHFFFAOYSA-N
MW289.39 g/mol
LogP3.46
Rot. Bonds10

About N-[2-(3,4-difluorophenyl)sulfanylethyl]-4-ethoxybutan-1-amine

N-[2-(3,4-difluorophenyl)sulfanylethyl]-4-ethoxybutan-1-amine (PubChem CID 62576156) has the molecular formula C14H21F2NOS and a molecular weight of 289.39 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)sulfanylethyl]-4-ethoxybutan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)sulfanylethyl]-4-ethoxybutan-1-amine
PubChem CID62576156
Molecular FormulaC14H21F2NOS
Molecular Weight289.39 g/mol
Exact Mass289.13
IUPAC NameN-[2-(3,4-difluorophenyl)sulfanylethyl]-4-ethoxybutan-1-amine
SMILESCCOCCCCNCCSc1ccc(F)c(F)c1
InChIInChI=1S/C14H21F2NOS/c1-2-18-9-4-3-7-17-8-10-19-12-5-6-13(15)14(16)11-12/h5-6,11,17H,2-4,7-10H2,1H3
InChIKeyMYSHGCHJTSECLX-UHFFFAOYSA-N
XLogP3.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)sulfanylethyl]-4-ethoxybutan-1-amine?
The IUPAC name of N-[2-(3,4-difluorophenyl)sulfanylethyl]-4-ethoxybutan-1-amine (CID 62576156) is N-[2-(3,4-difluorophenyl)sulfanylethyl]-4-ethoxybutan-1-amine.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)sulfanylethyl]-4-ethoxybutan-1-amine?
The canonical SMILES for N-[2-(3,4-difluorophenyl)sulfanylethyl]-4-ethoxybutan-1-amine is CCOCCCCNCCSc1ccc(F)c(F)c1.
What is the InChIKey of N-[2-(3,4-difluorophenyl)sulfanylethyl]-4-ethoxybutan-1-amine?
The InChIKey is MYSHGCHJTSECLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NOS/c1-2-18-9-4-3-7-17-8-10-19-12-5-6-13(15)14(16)11-12/h5-6,11,17H,2-4,7-10H2,1H3.
What are the key properties of N-[2-(3,4-difluorophenyl)sulfanylethyl]-4-ethoxybutan-1-amine?
N-[2-(3,4-difluorophenyl)sulfanylethyl]-4-ethoxybutan-1-amine has a molecular weight of 289.39 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)sulfanylethyl]-4-ethoxybutan-1-amine is sourced from PubChem (CID 62576156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).