N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine

C17H20FNS — CID 63806489

IUPACN-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Sc2ccc(F)cc2)cc1
InChIInChI=1S/C17H20FNS/c1-13(2)11-19-12-14-3-7-16(8-4-14)20-17-9-5-15(18)6-10-17/h3-10,13,19H,11-12H2,1-2H3
InChIKeyXNOQKUDQVQOFAG-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.72
Rot. Bonds6

About N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine

N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63806489) has the molecular formula C17H20FNS and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
PubChem CID63806489
Molecular FormulaC17H20FNS
Molecular Weight289.42 g/mol
Exact Mass289.13
IUPAC NameN-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Sc2ccc(F)cc2)cc1
InChIInChI=1S/C17H20FNS/c1-13(2)11-19-12-14-3-7-16(8-4-14)20-17-9-5-15(18)6-10-17/h3-10,13,19H,11-12H2,1-2H3
InChIKeyXNOQKUDQVQOFAG-UHFFFAOYSA-N
XLogP4.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-N-[(4-propan-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 63808063
2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 29298157
N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 66346761
N-[[4-(2-bromophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63808350
N-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63805959
2-methyl-N-[[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63805933
N-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 63809916
2-methyl-N-[[4-(2-methylfuran-3-yl)sulfanylphenyl]methyl]propan-1-amine
CID 107783303
N-[[4-(difluoromethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 115523367
3-[(4-fluorophenyl)methylamino]-2-methylpropanenitrile
CID 43242616
2-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 4725253
1-N-[(4-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43205416

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine (CID 63806489) is N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(Sc2ccc(F)cc2)cc1.
What is the InChIKey of N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is XNOQKUDQVQOFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNS/c1-13(2)11-19-12-14-3-7-16(8-4-14)20-17-9-5-15(18)6-10-17/h3-10,13,19H,11-12H2,1-2H3.
What are the key properties of N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 289.42 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63806489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).