3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine

C11H15F2NS — CID 66227194

IUPAC3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine
SMILESCC(CN)CSCc1ccc(F)cc1F
InChIInChI=1S/C11H15F2NS/c1-8(5-14)6-15-7-9-2-3-10(12)4-11(9)13/h2-4,8H,5-7,14H2,1H3
InChIKeyJEKSSKAWLCICBM-UHFFFAOYSA-N
MW231.31 g/mol
LogP2.79
Rot. Bonds5

About 3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine

3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine (PubChem CID 66227194) has the molecular formula C11H15F2NS and a molecular weight of 231.31 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine
PubChem CID66227194
Molecular FormulaC11H15F2NS
Molecular Weight231.31 g/mol
Exact Mass231.09
IUPAC Name3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine
SMILESCC(CN)CSCc1ccc(F)cc1F
InChIInChI=1S/C11H15F2NS/c1-8(5-14)6-15-7-9-2-3-10(12)4-11(9)13/h2-4,8H,5-7,14H2,1H3
InChIKeyJEKSSKAWLCICBM-UHFFFAOYSA-N
XLogP2.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66226350
2-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 66225641
1-(ethylsulfanylmethyl)-2,4-difluorobenzene
CID 91657273
3-fluoro-4-(2-methylpropylsulfanylmethyl)aniline
CID 64770636
1-[(2-bromo-4-fluorophenyl)methylsulfanyl]propan-2-amine
CID 66218498
3-(2,5-difluorophenyl)-2-methylpropan-1-amine
CID 62505348
(2S)-3-(2,5-difluorophenyl)-2-methylpropan-1-amine
CID 94460708
2-amino-4-[(2,4-difluorophenyl)methylsulfanyl]butanoic acid
CID 62197014
[3-fluoro-4-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
CID 107754379
1-(2,4-difluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135064
5-fluoro-2-(2-methylbutylsulfanylmethyl)benzoic acid
CID 107760822
5-fluoro-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzoic acid
CID 66104988

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine?
The IUPAC name of 3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine (CID 66227194) is 3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine?
The canonical SMILES for 3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine is CC(CN)CSCc1ccc(F)cc1F.
What is the InChIKey of 3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine?
The InChIKey is JEKSSKAWLCICBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NS/c1-8(5-14)6-15-7-9-2-3-10(12)4-11(9)13/h2-4,8H,5-7,14H2,1H3.
What are the key properties of 3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine?
3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine has a molecular weight of 231.31 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine is sourced from PubChem (CID 66227194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).