N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine

C18H22FNS — CID 66346761

IUPACN-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(SCc2ccc(F)cc2)c1
InChIInChI=1S/C18H22FNS/c1-14(2)11-20-12-16-4-3-5-18(10-16)21-13-15-6-8-17(19)9-7-15/h3-10,14,20H,11-13H2,1-2H3
InChIKeyNBPGUNYGPOYECB-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.86
Rot. Bonds7

About N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine

N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 66346761) has the molecular formula C18H22FNS and a molecular weight of 303.45 g/mol. Its IUPAC name is N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine
PubChem CID66346761
Molecular FormulaC18H22FNS
Molecular Weight303.45 g/mol
Exact Mass303.15
IUPAC NameN-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(SCc2ccc(F)cc2)c1
InChIInChI=1S/C18H22FNS/c1-14(2)11-20-12-16-4-3-5-18(10-16)21-13-15-6-8-17(19)9-7-15/h3-10,14,20H,11-13H2,1-2H3
InChIKeyNBPGUNYGPOYECB-UHFFFAOYSA-N
XLogP4.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[(4-fluorophenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 66356452
2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349105
2-methyl-N-[[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 66348139
N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63806489
2-methyl-N-[[3-(2-propan-2-yloxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349295
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 66346757
2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine
CID 66349687
2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
CID 115518625
2-methyl-N-[[3-[(1-methylpyrazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 82871918
N-[[3-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 104811511
N-[(2-benzylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 63806799
2-methyl-N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 115943535

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine (CID 66346761) is N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cccc(SCc2ccc(F)cc2)c1.
What is the InChIKey of N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is NBPGUNYGPOYECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNS/c1-14(2)11-20-12-16-4-3-5-18(10-16)21-13-15-6-8-17(19)9-7-15/h3-10,14,20H,11-13H2,1-2H3.
What are the key properties of N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 303.45 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 66346761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).