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

C12H17F2NS — CID 115640064

IUPACN-[(3,4-difluorophenyl)methyl]-4-methylsulfanylbutan-2-amine
SMILESCSCCC(C)NCc1ccc(F)c(F)c1
InChIInChI=1S/C12H17F2NS/c1-9(5-6-16-2)15-8-10-3-4-11(13)12(14)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyIOVRHCTYEIACKD-UHFFFAOYSA-N
MW245.34 g/mol
LogP3.20
Rot. Bonds6

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

N-[(3,4-difluorophenyl)methyl]-4-methylsulfanylbutan-2-amine (PubChem CID 115640064) has the molecular formula C12H17F2NS and a molecular weight of 245.34 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-4-methylsulfanylbutan-2-amine
PubChem CID115640064
Molecular FormulaC12H17F2NS
Molecular Weight245.34 g/mol
Exact Mass245.10
IUPAC NameN-[(3,4-difluorophenyl)methyl]-4-methylsulfanylbutan-2-amine
SMILESCSCCC(C)NCc1ccc(F)c(F)c1
InChIInChI=1S/C12H17F2NS/c1-9(5-6-16-2)15-8-10-3-4-11(13)12(14)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyIOVRHCTYEIACKD-UHFFFAOYSA-N
XLogP3.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile
CID 107880447
N-[(3,4-difluorophenyl)methyl]-6-methylheptan-2-amine
CID 43081026
4-methylsulfanyl-N-[(2,4,5-trifluorophenyl)methyl]butan-2-amine
CID 103793144
N-[(3,4-difluorophenyl)methyl]hex-5-en-2-amine
CID 104581930
N-[(3,4-difluorophenyl)methyl]-6,6,6-trifluorohexan-2-amine
CID 116534688
N-[(3,4-difluorophenyl)methyl]-4-(3-methylphenyl)butan-2-amine
CID 63455010
4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 115640046
4-methylsulfanyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butan-2-amine
CID 115639972
[1-(3,4-difluorophenyl)-4-methylsulfanylbutan-2-yl]hydrazine
CID 105330380
1,2-difluoro-4-(2-methylsulfanylethyl)benzene
CID 130735643
N-[(3-fluoro-4-methylphenyl)methyl]-5-methylhexan-2-amine
CID 63644837
2,6-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol
CID 113477091

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-4-methylsulfanylbutan-2-amine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-4-methylsulfanylbutan-2-amine (CID 115640064) is N-[(3,4-difluorophenyl)methyl]-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-4-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-4-methylsulfanylbutan-2-amine is CSCCC(C)NCc1ccc(F)c(F)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-4-methylsulfanylbutan-2-amine?
The InChIKey is IOVRHCTYEIACKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NS/c1-9(5-6-16-2)15-8-10-3-4-11(13)12(14)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-4-methylsulfanylbutan-2-amine?
N-[(3,4-difluorophenyl)methyl]-4-methylsulfanylbutan-2-amine has a molecular weight of 245.34 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 115640064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).