N-[[3,5-difluoro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine

C15H19F2N3S — CID 63805216

IUPACN-[[3,5-difluoro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(F)c(Sc2nccn2C)c(F)c1
InChIInChI=1S/C15H19F2N3S/c1-10(2)8-18-9-11-6-12(16)14(13(17)7-11)21-15-19-4-5-20(15)3/h4-7,10,18H,8-9H2,1-3H3
InChIKeyFQWMUQSNFXZIKJ-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.60
Rot. Bonds6

About N-[[3,5-difluoro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine

N-[[3,5-difluoro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63805216) has the molecular formula C15H19F2N3S and a molecular weight of 311.40 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
PubChem CID63805216
Molecular FormulaC15H19F2N3S
Molecular Weight311.40 g/mol
Exact Mass311.13
IUPAC NameN-[[3,5-difluoro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(F)c(Sc2nccn2C)c(F)c1
InChIInChI=1S/C15H19F2N3S/c1-10(2)8-18-9-11-6-12(16)14(13(17)7-11)21-15-19-4-5-20(15)3/h4-7,10,18H,8-9H2,1-3H3
InChIKeyFQWMUQSNFXZIKJ-UHFFFAOYSA-N
XLogP3.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3,5-difluoro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine (CID 63805216) is N-[[3,5-difluoro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3,5-difluoro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3,5-difluoro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cc(F)c(Sc2nccn2C)c(F)c1.
What is the InChIKey of N-[[3,5-difluoro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is FQWMUQSNFXZIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3S/c1-10(2)8-18-9-11-6-12(16)14(13(17)7-11)21-15-19-4-5-20(15)3/h4-7,10,18H,8-9H2,1-3H3.
What are the key properties of N-[[3,5-difluoro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
N-[[3,5-difluoro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 311.40 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63805216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).