2-[4-(1,1-difluorohexylsulfonyl)-2,5-dimethoxyphenyl]ethanamine

C16H25F2NO4S — CID 171534666

IUPAC2-[4-(1,1-difluorohexylsulfonyl)-2,5-dimethoxyphenyl]ethanamine
SMILESCCCCCC(F)(F)S(=O)(=O)c1cc(OC)c(CCN)cc1OC
InChIInChI=1S/C16H25F2NO4S/c1-4-5-6-8-16(17,18)24(20,21)15-11-13(22-2)12(7-9-19)10-14(15)23-3/h10-11H,4-9,19H2,1-3H3
InChIKeyNHGCXIGEZFSKSR-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.15
Rot. Bonds10

About 2-[4-(1,1-difluorohexylsulfonyl)-2,5-dimethoxyphenyl]ethanamine

2-[4-(1,1-difluorohexylsulfonyl)-2,5-dimethoxyphenyl]ethanamine (PubChem CID 171534666) has the molecular formula C16H25F2NO4S and a molecular weight of 365.44 g/mol. Its IUPAC name is 2-[4-(1,1-difluorohexylsulfonyl)-2,5-dimethoxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(1,1-difluorohexylsulfonyl)-2,5-dimethoxyphenyl]ethanamine
PubChem CID171534666
Molecular FormulaC16H25F2NO4S
Molecular Weight365.44 g/mol
Exact Mass365.15
IUPAC Name2-[4-(1,1-difluorohexylsulfonyl)-2,5-dimethoxyphenyl]ethanamine
SMILESCCCCCC(F)(F)S(=O)(=O)c1cc(OC)c(CCN)cc1OC
InChIInChI=1S/C16H25F2NO4S/c1-4-5-6-8-16(17,18)24(20,21)15-11-13(22-2)12(7-9-19)10-14(15)23-3/h10-11H,4-9,19H2,1-3H3
InChIKeyNHGCXIGEZFSKSR-UHFFFAOYSA-N
XLogP3.15
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(1,1-difluorohexylsulfonyl)-2,5-dimethoxyphenyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,5-dimethoxy-4-(1,1,3-trifluoropropylsulfonyl)phenyl]ethanamine
CID 171534516
3-(2,5-dimethoxy-4-pentylphenyl)propan-1-amine
CID 176899183
4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine
CID 117463945
2-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]ethanamine
CID 57498513
2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,5-dimethoxyphenyl]ethanamine
CID 169149363
2-(4-fluoro-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493307
2-(4-butylselanyl-2,5-dimethoxyphenyl)ethanamine
CID 171534567
1-amino-2-(4-butylsulfonyl-2,5-dimethoxyphenyl)ethane-1,1-diol
CID 171534627
2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfinyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534504
2,2-dimethyl-4-(2,4,5-trimethoxyphenyl)butan-1-amine
CID 116925195
3-(4,5-dimethoxy-2-methylsulfonylphenyl)propan-1-amine
CID 117436174
2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)ethanamine
CID 15915366

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluorohexylsulfonyl)-2,5-dimethoxyphenyl]ethanamine?
The IUPAC name of 2-[4-(1,1-difluorohexylsulfonyl)-2,5-dimethoxyphenyl]ethanamine (CID 171534666) is 2-[4-(1,1-difluorohexylsulfonyl)-2,5-dimethoxyphenyl]ethanamine.
What is the SMILES notation for 2-[4-(1,1-difluorohexylsulfonyl)-2,5-dimethoxyphenyl]ethanamine?
The canonical SMILES for 2-[4-(1,1-difluorohexylsulfonyl)-2,5-dimethoxyphenyl]ethanamine is CCCCCC(F)(F)S(=O)(=O)c1cc(OC)c(CCN)cc1OC.
What is the InChIKey of 2-[4-(1,1-difluorohexylsulfonyl)-2,5-dimethoxyphenyl]ethanamine?
The InChIKey is NHGCXIGEZFSKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2NO4S/c1-4-5-6-8-16(17,18)24(20,21)15-11-13(22-2)12(7-9-19)10-14(15)23-3/h10-11H,4-9,19H2,1-3H3.
What are the key properties of 2-[4-(1,1-difluorohexylsulfonyl)-2,5-dimethoxyphenyl]ethanamine?
2-[4-(1,1-difluorohexylsulfonyl)-2,5-dimethoxyphenyl]ethanamine has a molecular weight of 365.44 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluorohexylsulfonyl)-2,5-dimethoxyphenyl]ethanamine is sourced from PubChem (CID 171534666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).