N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine

C13H20FNS — CID 80694834

IUPACN-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cccc(SCCF)c1
InChIInChI=1S/C13H20FNS/c1-13(2,3)15-10-11-5-4-6-12(9-11)16-8-7-14/h4-6,9,15H,7-8,10H2,1-3H3
InChIKeyXHVCQVKALCJPKI-UHFFFAOYSA-N
MW241.37 g/mol
LogP3.64
Rot. Bonds5

About N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine

N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 80694834) has the molecular formula C13H20FNS and a molecular weight of 241.37 g/mol. Its IUPAC name is N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID80694834
Molecular FormulaC13H20FNS
Molecular Weight241.37 g/mol
Exact Mass241.13
IUPAC NameN-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cccc(SCCF)c1
InChIInChI=1S/C13H20FNS/c1-13(2,3)15-10-11-5-4-6-12(9-11)16-8-7-14/h4-6,9,15H,7-8,10H2,1-3H3
InChIKeyXHVCQVKALCJPKI-UHFFFAOYSA-N
XLogP3.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346953
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347136
2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine
CID 66349477
4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 66349283
2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine
CID 113374664
2-methyl-N-[[3-(2-methylpropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346944
N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347926
2-methyl-N-[[3-(2-pyridin-2-ylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347139
2-methyl-N-[[3-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349089
N-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine
CID 66349679
2-methyl-N-[[3-[(3-methyl-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 115982471
N-[[3-(1-methoxypropan-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66346745

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine (CID 80694834) is N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cccc(SCCF)c1.
What is the InChIKey of N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is XHVCQVKALCJPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNS/c1-13(2,3)15-10-11-5-4-6-12(9-11)16-8-7-14/h4-6,9,15H,7-8,10H2,1-3H3.
What are the key properties of N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 241.37 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 80694834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).