N-[(2-benzylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-1-amine

C18H22FNS — CID 63806799

IUPACN-[(2-benzylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(F)ccc1SCc1ccccc1
InChIInChI=1S/C18H22FNS/c1-14(2)11-20-12-16-10-17(19)8-9-18(16)21-13-15-6-4-3-5-7-15/h3-10,14,20H,11-13H2,1-2H3
InChIKeyZOVJWYNCZULGLK-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.86
Rot. Bonds7

About N-[(2-benzylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-1-amine

N-[(2-benzylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-1-amine (PubChem CID 63806799) has the molecular formula C18H22FNS and a molecular weight of 303.45 g/mol. Its IUPAC name is N-[(2-benzylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-benzylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-1-amine
PubChem CID63806799
Molecular FormulaC18H22FNS
Molecular Weight303.45 g/mol
Exact Mass303.15
IUPAC NameN-[(2-benzylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(F)ccc1SCc1ccccc1
InChIInChI=1S/C18H22FNS/c1-14(2)11-20-12-16-10-17(19)8-9-18(16)21-13-15-6-4-3-5-7-15/h3-10,14,20H,11-13H2,1-2H3
InChIKeyZOVJWYNCZULGLK-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

N-[[5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 63808491
N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 114863938
N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 66346761
N-[(2-cyclopentylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 63813322
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
N-benzyl-2-methylpropan-1-amine;ethane
CID 142079167
N-[[5-fluoro-2-(2-fluorophenoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63551058
N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 63805579
N-[[2-(2,4-difluorophenoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63552912
1-benzylsulfanyl-2-(2-methylpropyl)benzene
CID 57222449
N-[[5-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 63806004
N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 63808217

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(2-benzylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-1-amine (CID 63806799) is N-[(2-benzylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(2-benzylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(2-benzylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-1-amine is CC(C)CNCc1cc(F)ccc1SCc1ccccc1.
What is the InChIKey of N-[(2-benzylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is ZOVJWYNCZULGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNS/c1-14(2)11-20-12-16-10-17(19)8-9-18(16)21-13-15-6-4-3-5-7-15/h3-10,14,20H,11-13H2,1-2H3.
What are the key properties of N-[(2-benzylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-1-amine?
N-[(2-benzylsulfanyl-5-fluorophenyl)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-[(2-benzylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63806799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).