N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-methoxypropan-2-amine

C12H16ClF3N2OS — CID 62578465

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-methoxypropan-2-amine
SMILESCOCC(C)NCCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H16ClF3N2OS/c1-8(7-19-2)17-3-4-20-11-10(13)5-9(6-18-11)12(14,15)16/h5-6,8,17H,3-4,7H2,1-2H3
InChIKeyRGTPOXHTDJYXGR-UHFFFAOYSA-N
MW328.79 g/mol
LogP3.47
Rot. Bonds7

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-methoxypropan-2-amine

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-methoxypropan-2-amine (PubChem CID 62578465) has the molecular formula C12H16ClF3N2OS and a molecular weight of 328.79 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-methoxypropan-2-amine.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-methoxypropan-2-amine
PubChem CID62578465
Molecular FormulaC12H16ClF3N2OS
Molecular Weight328.79 g/mol
Exact Mass328.06
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-methoxypropan-2-amine
SMILESCOCC(C)NCCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H16ClF3N2OS/c1-8(7-19-2)17-3-4-20-11-10(13)5-9(6-18-11)12(14,15)16/h5-6,8,17H,3-4,7H2,1-2H3
InChIKeyRGTPOXHTDJYXGR-UHFFFAOYSA-N
XLogP3.47
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.79
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-methoxypropan-2-amine?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-methoxypropan-2-amine (CID 62578465) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-methoxypropan-2-amine.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-methoxypropan-2-amine?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-methoxypropan-2-amine is COCC(C)NCCSc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-methoxypropan-2-amine?
The InChIKey is RGTPOXHTDJYXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2OS/c1-8(7-19-2)17-3-4-20-11-10(13)5-9(6-18-11)12(14,15)16/h5-6,8,17H,3-4,7H2,1-2H3.
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-methoxypropan-2-amine?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-methoxypropan-2-amine has a molecular weight of 328.79 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-methoxypropan-2-amine is sourced from PubChem (CID 62578465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).