N-[[3-fluoro-2-(2-methylpropylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine

C15H24FNS — CID 114070287

IUPACN-[[3-fluoro-2-(2-methylpropylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(F)c1SCC(C)C
InChIInChI=1S/C15H24FNS/c1-11(2)8-17-9-13-6-5-7-14(16)15(13)18-10-12(3)4/h5-7,11-12,17H,8-10H2,1-4H3
InChIKeyKHOQRMOPVXMMBH-UHFFFAOYSA-N
MW269.43 g/mol
LogP4.32
Rot. Bonds7

About N-[[3-fluoro-2-(2-methylpropylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine

N-[[3-fluoro-2-(2-methylpropylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 114070287) has the molecular formula C15H24FNS and a molecular weight of 269.43 g/mol. Its IUPAC name is N-[[3-fluoro-2-(2-methylpropylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-fluoro-2-(2-methylpropylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID114070287
Molecular FormulaC15H24FNS
Molecular Weight269.43 g/mol
Exact Mass269.16
IUPAC NameN-[[3-fluoro-2-(2-methylpropylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(F)c1SCC(C)C
InChIInChI=1S/C15H24FNS/c1-11(2)8-17-9-13-6-5-7-14(16)15(13)18-10-12(3)4/h5-7,11-12,17H,8-10H2,1-4H3
InChIKeyKHOQRMOPVXMMBH-UHFFFAOYSA-N
XLogP4.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-tert-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 114070241
N-[(3-fluoro-2-pyrrolidin-1-ylphenyl)methyl]-2-methylpropan-1-amine
CID 114068086
N-[(2-fluoro-6-propylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114066197
N-[[2-[3-(dimethylamino)propoxy]-3-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 114524923
N-[(2-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757743
N-[(2-benzylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 63806799
N-[(2-bromo-3-fluorophenyl)methyl]-2-chloro-4-methylpentan-1-amine
CID 107155929
3-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 112610784
N-[[3-fluoro-2-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 112610806
N-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 115955266
2-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 112610813
3-[3-fluoro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 114066348

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-2-(2-methylpropylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-fluoro-2-(2-methylpropylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine (CID 114070287) is N-[[3-fluoro-2-(2-methylpropylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-fluoro-2-(2-methylpropylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-fluoro-2-(2-methylpropylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cccc(F)c1SCC(C)C.
What is the InChIKey of N-[[3-fluoro-2-(2-methylpropylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is KHOQRMOPVXMMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FNS/c1-11(2)8-17-9-13-6-5-7-14(16)15(13)18-10-12(3)4/h5-7,11-12,17H,8-10H2,1-4H3.
What are the key properties of N-[[3-fluoro-2-(2-methylpropylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-fluoro-2-(2-methylpropylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 269.43 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-2-(2-methylpropylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114070287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).