N-[(3-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine

C12H18FNS — CID 115900017

IUPACN-[(3-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NCc1cccc(F)c1
InChIInChI=1S/C12H18FNS/c1-3-12(9-15-2)14-8-10-5-4-6-11(13)7-10/h4-7,12,14H,3,8-9H2,1-2H3
InChIKeyBTJOYBVDDHEWPY-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.06
Rot. Bonds6

About N-[(3-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine

N-[(3-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine (PubChem CID 115900017) has the molecular formula C12H18FNS and a molecular weight of 227.35 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
PubChem CID115900017
Molecular FormulaC12H18FNS
Molecular Weight227.35 g/mol
Exact Mass227.11
IUPAC NameN-[(3-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NCc1cccc(F)c1
InChIInChI=1S/C12H18FNS/c1-3-12(9-15-2)14-8-10-5-4-6-11(13)7-10/h4-7,12,14H,3,8-9H2,1-2H3
InChIKeyBTJOYBVDDHEWPY-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,5-difluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899776
(2R)-2-[(3-fluorophenyl)methylamino]butan-1-ol
CID 28723169
N-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115900016
1-[(3-fluorophenyl)methylamino]propan-1-ol
CID 90777297
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899852
(1R)-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]propan-1-amine
CID 28970329
N-[(3-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 43085072
1-chloro-N-[(3-fluorophenyl)methyl]-3-phenylpropan-2-amine
CID 65025476
1-ethylsulfonyl-N-[(3-fluorophenyl)methyl]propan-2-amine
CID 115626138
N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899865
2-N-[(3-fluorophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 43751604
N-[(3-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757618

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine (CID 115900017) is N-[(3-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine is CCC(CSC)NCc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine?
The InChIKey is BTJOYBVDDHEWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNS/c1-3-12(9-15-2)14-8-10-5-4-6-11(13)7-10/h4-7,12,14H,3,8-9H2,1-2H3.
What are the key properties of N-[(3-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine?
N-[(3-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine has a molecular weight of 227.35 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 115900017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).