N-[(4-ethylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-2-amine

C13H20FNS — CID 63806230

IUPACN-[(4-ethylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-2-amine
SMILESCCSc1ccc(CNC(C)(C)C)cc1F
InChIInChI=1S/C13H20FNS/c1-5-16-12-7-6-10(8-11(12)14)9-15-13(2,3)4/h6-8,15H,5,9H2,1-4H3
InChIKeyWWNGUORMKAXVCO-UHFFFAOYSA-N
MW241.37 g/mol
LogP3.83
Rot. Bonds4

About N-[(4-ethylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-2-amine

N-[(4-ethylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-2-amine (PubChem CID 63806230) has the molecular formula C13H20FNS and a molecular weight of 241.37 g/mol. Its IUPAC name is N-[(4-ethylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(4-ethylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-2-amine
PubChem CID63806230
Molecular FormulaC13H20FNS
Molecular Weight241.37 g/mol
Exact Mass241.13
IUPAC NameN-[(4-ethylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-2-amine
SMILESCCSc1ccc(CNC(C)(C)C)cc1F
InChIInChI=1S/C13H20FNS/c1-5-16-12-7-6-10(8-11(12)14)9-15-13(2,3)4/h6-8,15H,5,9H2,1-4H3
InChIKeyWWNGUORMKAXVCO-UHFFFAOYSA-N
XLogP3.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-fluoro-4-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine
CID 63806767
N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 103848215
N-[(3-fluoro-4-pentan-2-yloxyphenyl)methyl]-2-methylpropan-2-amine
CID 107891161
N-[[3-fluoro-4-(3-methylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107688358
2-methyl-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine
CID 63051342
4-[(tert-butylamino)methyl]-N-ethyl-2-fluoro-N-(2-methylbutyl)aniline
CID 79481530
4-[(tert-butylamino)methyl]-2-fluoro-N,N-dipropylaniline
CID 63551322
1-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-3-ethoxypropan-2-ol
CID 107688365
3-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]propane-1,2-diol
CID 107688548
3-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-1,1,1-trifluoropropan-2-ol
CID 107688661
N-[(3-fluoro-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 59768400
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 22251747

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(4-ethylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-2-amine (CID 63806230) is N-[(4-ethylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(4-ethylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(4-ethylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-2-amine is CCSc1ccc(CNC(C)(C)C)cc1F.
What is the InChIKey of N-[(4-ethylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-2-amine?
The InChIKey is WWNGUORMKAXVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNS/c1-5-16-12-7-6-10(8-11(12)14)9-15-13(2,3)4/h6-8,15H,5,9H2,1-4H3.
What are the key properties of N-[(4-ethylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-2-amine?
N-[(4-ethylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-2-amine has a molecular weight of 241.37 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63806230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).