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

C12H17F2NOS — CID 115768175

IUPACN-[(3,5-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine
SMILESCC(CCS(C)=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C12H17F2NOS/c1-9(3-4-17(2)16)15-8-10-5-11(13)7-12(14)6-10/h5-7,9,15H,3-4,8H2,1-2H3
InChIKeyZDRBIYMGMZXONS-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.21
Rot. Bonds6

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

N-[(3,5-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine (PubChem CID 115768175) has the molecular formula C12H17F2NOS and a molecular weight of 261.34 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine
PubChem CID115768175
Molecular FormulaC12H17F2NOS
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC NameN-[(3,5-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine
SMILESCC(CCS(C)=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C12H17F2NOS/c1-9(3-4-17(2)16)15-8-10-5-11(13)7-12(14)6-10/h5-7,9,15H,3-4,8H2,1-2H3
InChIKeyZDRBIYMGMZXONS-UHFFFAOYSA-N
XLogP2.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3,5-difluorophenyl)methylamino]butan-1-ol
CID 109482032
N-[(3-methylphenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115688195
N-[(3,5-difluorophenyl)methyl]-4-phenylbutan-2-amine
CID 115623663
methyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate
CID 115908205
N-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 106263758
N-[(2-chloro-6-fluorophenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115688164
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylsulfinylbutan-2-amine
CID 115697654
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115697731
N-[(1-tert-butylpyrazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine
CID 115688222
4-methylsulfinyl-N-[(4-piperidin-1-ylphenyl)methyl]butan-2-amine
CID 115688240
4-methylsulfinyl-N-[(4-morpholin-4-ylphenyl)methyl]butan-2-amine
CID 115688233
(2S)-4-[(R)-methylsulfinyl]-N-[[2-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 95975680

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine (CID 115768175) is N-[(3,5-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine is CC(CCS(C)=O)NCc1cc(F)cc(F)c1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine?
The InChIKey is ZDRBIYMGMZXONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NOS/c1-9(3-4-17(2)16)15-8-10-5-11(13)7-12(14)6-10/h5-7,9,15H,3-4,8H2,1-2H3.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine?
N-[(3,5-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine has a molecular weight of 261.34 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine is sourced from PubChem (CID 115768175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).