4-methylsulfanyl-N-[(2,4,5-trifluorophenyl)methyl]butan-2-amine

C12H16F3NS — CID 103793144

IUPAC4-methylsulfanyl-N-[(2,4,5-trifluorophenyl)methyl]butan-2-amine
SMILESCSCCC(C)NCc1cc(F)c(F)cc1F
InChIInChI=1S/C12H16F3NS/c1-8(3-4-17-2)16-7-9-5-11(14)12(15)6-10(9)13/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyQIECSWZWALZLMV-UHFFFAOYSA-N
MW263.33 g/mol
LogP3.34
Rot. Bonds6

About 4-methylsulfanyl-N-[(2,4,5-trifluorophenyl)methyl]butan-2-amine

4-methylsulfanyl-N-[(2,4,5-trifluorophenyl)methyl]butan-2-amine (PubChem CID 103793144) has the molecular formula C12H16F3NS and a molecular weight of 263.33 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[(2,4,5-trifluorophenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-methylsulfanyl-N-[(2,4,5-trifluorophenyl)methyl]butan-2-amine
PubChem CID103793144
Molecular FormulaC12H16F3NS
Molecular Weight263.33 g/mol
Exact Mass263.10
IUPAC Name4-methylsulfanyl-N-[(2,4,5-trifluorophenyl)methyl]butan-2-amine
SMILESCSCCC(C)NCc1cc(F)c(F)cc1F
InChIInChI=1S/C12H16F3NS/c1-8(3-4-17-2)16-7-9-5-11(14)12(15)6-10(9)13/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyQIECSWZWALZLMV-UHFFFAOYSA-N
XLogP3.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 115640064
N-[(2,4,5-trifluorophenyl)methyl]pent-4-yn-2-amine
CID 103793243
4-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,3-diol
CID 115640024
2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile
CID 107880447
3-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,2-diol
CID 115978637
N-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 113239134
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylbutan-2-amine
CID 115640069
3-[(4-methylsulfanylbutan-2-ylamino)methyl]-1H-quinolin-2-one
CID 115640570
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 115640127
N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine
CID 115639950
2,6-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol
CID 113477091
1,5-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]pyrrole-2-carbonitrile
CID 115640075

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[(2,4,5-trifluorophenyl)methyl]butan-2-amine?
The IUPAC name of 4-methylsulfanyl-N-[(2,4,5-trifluorophenyl)methyl]butan-2-amine (CID 103793144) is 4-methylsulfanyl-N-[(2,4,5-trifluorophenyl)methyl]butan-2-amine.
What is the SMILES notation for 4-methylsulfanyl-N-[(2,4,5-trifluorophenyl)methyl]butan-2-amine?
The canonical SMILES for 4-methylsulfanyl-N-[(2,4,5-trifluorophenyl)methyl]butan-2-amine is CSCCC(C)NCc1cc(F)c(F)cc1F.
What is the InChIKey of 4-methylsulfanyl-N-[(2,4,5-trifluorophenyl)methyl]butan-2-amine?
The InChIKey is QIECSWZWALZLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NS/c1-8(3-4-17-2)16-7-9-5-11(14)12(15)6-10(9)13/h5-6,8,16H,3-4,7H2,1-2H3.
What are the key properties of 4-methylsulfanyl-N-[(2,4,5-trifluorophenyl)methyl]butan-2-amine?
4-methylsulfanyl-N-[(2,4,5-trifluorophenyl)methyl]butan-2-amine has a molecular weight of 263.33 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[(2,4,5-trifluorophenyl)methyl]butan-2-amine is sourced from PubChem (CID 103793144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).