N-[(4-ethylsulfanyl-3,5-difluorophenyl)methyl]propan-2-amine

C12H17F2NS — CID 63807110

IUPACN-[(4-ethylsulfanyl-3,5-difluorophenyl)methyl]propan-2-amine
SMILESCCSc1c(F)cc(CNC(C)C)cc1F
InChIInChI=1S/C12H17F2NS/c1-4-16-12-10(13)5-9(6-11(12)14)7-15-8(2)3/h5-6,8,15H,4,7H2,1-3H3
InChIKeyBUMWKBRLZCFFSH-UHFFFAOYSA-N
MW245.34 g/mol
LogP3.57
Rot. Bonds5

About N-[(4-ethylsulfanyl-3,5-difluorophenyl)methyl]propan-2-amine

N-[(4-ethylsulfanyl-3,5-difluorophenyl)methyl]propan-2-amine (PubChem CID 63807110) has the molecular formula C12H17F2NS and a molecular weight of 245.34 g/mol. Its IUPAC name is N-[(4-ethylsulfanyl-3,5-difluorophenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(4-ethylsulfanyl-3,5-difluorophenyl)methyl]propan-2-amine
PubChem CID63807110
Molecular FormulaC12H17F2NS
Molecular Weight245.34 g/mol
Exact Mass245.10
IUPAC NameN-[(4-ethylsulfanyl-3,5-difluorophenyl)methyl]propan-2-amine
SMILESCCSc1c(F)cc(CNC(C)C)cc1F
InChIInChI=1S/C12H17F2NS/c1-4-16-12-10(13)5-9(6-11(12)14)7-15-8(2)3/h5-6,8,15H,4,7H2,1-3H3
InChIKeyBUMWKBRLZCFFSH-UHFFFAOYSA-N
XLogP3.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-Ethylamino-1-(4-methylthiophenyl)propane
CID 21978439
N-methyl-1-[4-(methylsulfanyl)phenyl]propan-2-amine
CID 46882957
2-N-Allylamino-1-(4-methylthiophenyl)propan
CID 44613067
2-N-Methylamino-1-(4-ethylthiophenyl)propane
CID 44613451
2-N-Ethylamino-1-(4-ethylthiophenyl)propane
CID 44613452
2-N-Methylamino-1-(4-methylthiophenyl)butane
CID 44613575
2-N-Ethylamino-1-(4-methylthiophenyl)butane
CID 44613576
2-N-(n-Propyl)amino-1-(4-methylthiophenyl)butane
CID 44613577
2-N-Ethylamino-1-(4-ethylthiophenyl)butane
CID 44613456
2-N-(Isopropyl)amino-1-(4-methylthiophenyl)butane
CID 44613578
Butyl({[4-(methylsulfanyl)phenyl]methyl})amine hydrochloride
CID 11957137
N,N-dimethyl-N'-[4-(methylthio)benzyl]-1,3-propanediamine dihydrochloride
CID 12004664

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfanyl-3,5-difluorophenyl)methyl]propan-2-amine?
The IUPAC name of N-[(4-ethylsulfanyl-3,5-difluorophenyl)methyl]propan-2-amine (CID 63807110) is N-[(4-ethylsulfanyl-3,5-difluorophenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(4-ethylsulfanyl-3,5-difluorophenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(4-ethylsulfanyl-3,5-difluorophenyl)methyl]propan-2-amine is CCSc1c(F)cc(CNC(C)C)cc1F.
What is the InChIKey of N-[(4-ethylsulfanyl-3,5-difluorophenyl)methyl]propan-2-amine?
The InChIKey is BUMWKBRLZCFFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NS/c1-4-16-12-10(13)5-9(6-11(12)14)7-15-8(2)3/h5-6,8,15H,4,7H2,1-3H3.
What are the key properties of N-[(4-ethylsulfanyl-3,5-difluorophenyl)methyl]propan-2-amine?
N-[(4-ethylsulfanyl-3,5-difluorophenyl)methyl]propan-2-amine has a molecular weight of 245.34 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfanyl-3,5-difluorophenyl)methyl]propan-2-amine is sourced from PubChem (CID 63807110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).