N-[(2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine

C13H19F2NS — CID 104923249

IUPACN-[(2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
SMILESCSCCCCCNCc1c(F)cccc1F
InChIInChI=1S/C13H19F2NS/c1-17-9-4-2-3-8-16-10-11-12(14)6-5-7-13(11)15/h5-7,16H,2-4,8-10H2,1H3
InChIKeyIJNIITFGUOTGGB-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.59
Rot. Bonds8

About N-[(2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine

N-[(2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine (PubChem CID 104923249) has the molecular formula C13H19F2NS and a molecular weight of 259.37 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
PubChem CID104923249
Molecular FormulaC13H19F2NS
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC NameN-[(2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
SMILESCSCCCCCNCc1c(F)cccc1F
InChIInChI=1S/C13H19F2NS/c1-17-9-4-2-3-8-16-10-11-12(14)6-5-7-13(11)15/h5-7,16H,2-4,8-10H2,1H3
InChIKeyIJNIITFGUOTGGB-UHFFFAOYSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine
CID 114124984
N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 106263898
N-[(5-chloro-2-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923290
N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 112652069
N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115762453
N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923213
N-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 115600224
N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923082
N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923086
3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978613
N-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639268
[4-[(6-methylsulfanylhexylamino)methyl]phenyl]methanol
CID 114125587

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine (CID 104923249) is N-[(2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine is CSCCCCCNCc1c(F)cccc1F.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine?
The InChIKey is IJNIITFGUOTGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NS/c1-17-9-4-2-3-8-16-10-11-12(14)6-5-7-13(11)15/h5-7,16H,2-4,8-10H2,1H3.
What are the key properties of N-[(2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine?
N-[(2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine has a molecular weight of 259.37 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine is sourced from PubChem (CID 104923249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).