N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]ethanamine

C14H22FNS — CID 107761505

IUPACN-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(SC(C)C(C)C)c(F)c1
InChIInChI=1S/C14H22FNS/c1-5-16-9-12-6-7-14(13(15)8-12)17-11(4)10(2)3/h6-8,10-11,16H,5,9H2,1-4H3
InChIKeyHPJKFJBANZATSD-UHFFFAOYSA-N
MW255.40 g/mol
LogP4.07
Rot. Bonds6

About N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]ethanamine

N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 107761505) has the molecular formula C14H22FNS and a molecular weight of 255.40 g/mol. Its IUPAC name is N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]ethanamine
PubChem CID107761505
Molecular FormulaC14H22FNS
Molecular Weight255.40 g/mol
Exact Mass255.15
IUPAC NameN-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(SC(C)C(C)C)c(F)c1
InChIInChI=1S/C14H22FNS/c1-5-16-9-12-6-7-14(13(15)8-12)17-11(4)10(2)3/h6-8,10-11,16H,5,9H2,1-4H3
InChIKeyHPJKFJBANZATSD-UHFFFAOYSA-N
XLogP4.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]ethanamine (CID 107761505) is N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]ethanamine is CCNCc1ccc(SC(C)C(C)C)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is HPJKFJBANZATSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNS/c1-5-16-9-12-6-7-14(13(15)8-12)17-11(4)10(2)3/h6-8,10-11,16H,5,9H2,1-4H3.
What are the key properties of N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]ethanamine?
N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 255.40 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 107761505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).