2-[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanamine

C14H12F4N2S — CID 63817914

IUPAC2-[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanamine
SMILESNCCc1ccc(Sc2ccc(C(F)(F)F)cn2)c(F)c1
InChIInChI=1S/C14H12F4N2S/c15-11-7-9(5-6-19)1-3-12(11)21-13-4-2-10(8-20-13)14(16,17)18/h1-4,7-8H,5-6,19H2
InChIKeyIOEVMDFQFOKSTR-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.89
Rot. Bonds4

About 2-[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanamine

2-[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanamine (PubChem CID 63817914) has the molecular formula C14H12F4N2S and a molecular weight of 316.32 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanamine
PubChem CID63817914
Molecular FormulaC14H12F4N2S
Molecular Weight316.32 g/mol
Exact Mass316.07
IUPAC Name2-[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanamine
SMILESNCCc1ccc(Sc2ccc(C(F)(F)F)cn2)c(F)c1
InChIInChI=1S/C14H12F4N2S/c15-11-7-9(5-6-19)1-3-12(11)21-13-4-2-10(8-20-13)14(16,17)18/h1-4,7-8H,5-6,19H2
InChIKeyIOEVMDFQFOKSTR-UHFFFAOYSA-N
XLogP3.89
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanamine?
The IUPAC name of 2-[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanamine (CID 63817914) is 2-[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanamine.
What is the SMILES notation for 2-[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanamine?
The canonical SMILES for 2-[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanamine is NCCc1ccc(Sc2ccc(C(F)(F)F)cn2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanamine?
The InChIKey is IOEVMDFQFOKSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N2S/c15-11-7-9(5-6-19)1-3-12(11)21-13-4-2-10(8-20-13)14(16,17)18/h1-4,7-8H,5-6,19H2.
What are the key properties of 2-[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanamine?
2-[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanamine has a molecular weight of 316.32 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 63817914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).