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

C12H18FNS — CID 115604329

IUPACN-[(2-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNCc1ccccc1F
InChIInChI=1S/C12H18FNS/c1-10(15-2)7-8-14-9-11-5-3-4-6-12(11)13/h3-6,10,14H,7-9H2,1-2H3
InChIKeyLQNBSIAIDRZBPZ-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.06
Rot. Bonds6

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

N-[(2-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine (PubChem CID 115604329) has the molecular formula C12H18FNS and a molecular weight of 227.35 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
PubChem CID115604329
Molecular FormulaC12H18FNS
Molecular Weight227.35 g/mol
Exact Mass227.11
IUPAC NameN-[(2-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNCc1ccccc1F
InChIInChI=1S/C12H18FNS/c1-10(15-2)7-8-14-9-11-5-3-4-6-12(11)13/h3-6,10,14H,7-9H2,1-2H3
InChIKeyLQNBSIAIDRZBPZ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757743
4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid
CID 115220769
N-ethyl-N'-[(2-fluorophenyl)methyl]ethane-1,2-diamine
CID 83962888
6-[(2-fluorophenyl)methylamino]-4-methylhexanoic acid
CID 65290029
3-[(2-fluorophenyl)methylamino]-1-phenylpropan-1-ol
CID 12951841
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methylsulfanylbutan-1-amine
CID 115604448
2-ethoxy-6-[(3-methylsulfanylbutylamino)methyl]phenol
CID 115604282
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604418
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 106263759
2-(2-fluorophenyl)-N-[(2-fluorophenyl)methyl]ethanamine;hydrochloride
CID 17294165
N-[(2-chloro-4-methylphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 106863244
N-[(2-fluorophenyl)methyl]hexadecan-1-amine
CID 54795853

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(2-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine (CID 115604329) is N-[(2-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine is CSC(C)CCNCc1ccccc1F.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine?
The InChIKey is LQNBSIAIDRZBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNS/c1-10(15-2)7-8-14-9-11-5-3-4-6-12(11)13/h3-6,10,14H,7-9H2,1-2H3.
What are the key properties of N-[(2-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine?
N-[(2-fluorophenyl)methyl]-3-methylsulfanylbutan-1-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-[(2-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115604329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).