N-ethyl-2-[(4-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine

C14H22FNS — CID 113474166

IUPACN-ethyl-2-[(4-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCCNCC(CCSC)Cc1ccc(F)cc1
InChIInChI=1S/C14H22FNS/c1-3-16-11-13(8-9-17-2)10-12-4-6-14(15)7-5-12/h4-7,13,16H,3,8-11H2,1-2H3
InChIKeySHWFJBWASLZCND-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.35
Rot. Bonds8

About N-ethyl-2-[(4-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine

N-ethyl-2-[(4-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine (PubChem CID 113474166) has the molecular formula C14H22FNS and a molecular weight of 255.40 g/mol. Its IUPAC name is N-ethyl-2-[(4-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-[(4-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine
PubChem CID113474166
Molecular FormulaC14H22FNS
Molecular Weight255.40 g/mol
Exact Mass255.15
IUPAC NameN-ethyl-2-[(4-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCCNCC(CCSC)Cc1ccc(F)cc1
InChIInChI=1S/C14H22FNS/c1-3-16-11-13(8-9-17-2)10-12-4-6-14(15)7-5-12/h4-7,13,16H,3,8-11H2,1-2H3
InChIKeySHWFJBWASLZCND-UHFFFAOYSA-N
XLogP3.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(4-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-ethyl-2-[(4-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine (CID 113474166) is N-ethyl-2-[(4-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-ethyl-2-[(4-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-ethyl-2-[(4-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine is CCNCC(CCSC)Cc1ccc(F)cc1.
What is the InChIKey of N-ethyl-2-[(4-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is SHWFJBWASLZCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNS/c1-3-16-11-13(8-9-17-2)10-12-4-6-14(15)7-5-12/h4-7,13,16H,3,8-11H2,1-2H3.
What are the key properties of N-ethyl-2-[(4-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine?
N-ethyl-2-[(4-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine has a molecular weight of 255.40 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(4-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 113474166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).