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

C12H16ClF3N2OS — CID 62578666

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methoxypropan-1-amine
SMILESCOCCCNCCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H16ClF3N2OS/c1-19-5-2-3-17-4-6-20-11-10(13)7-9(8-18-11)12(14,15)16/h7-8,17H,2-6H2,1H3
InChIKeyRBXMLZUKDZRSHN-UHFFFAOYSA-N
MW328.79 g/mol
LogP3.47
Rot. Bonds8

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

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methoxypropan-1-amine (PubChem CID 62578666) 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]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methoxypropan-1-amine
PubChem CID62578666
Molecular FormulaC12H16ClF3N2OS
Molecular Weight328.79 g/mol
Exact Mass328.06
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methoxypropan-1-amine
SMILESCOCCCNCCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H16ClF3N2OS/c1-19-5-2-3-17-4-6-20-11-10(13)7-9(8-18-11)12(14,15)16/h7-8,17H,2-6H2,1H3
InChIKeyRBXMLZUKDZRSHN-UHFFFAOYSA-N
XLogP3.47
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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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Related Compounds

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-ethoxypropan-1-amine
CID 62578478
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]hexan-1-amine
CID 63515474
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-propylbutan-1-amine
CID 62578664
N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]-2-methylpropan-1-amine
CID 62578481
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride
CID 43810441
3-chloro-2-ethylsulfanyl-5-(trifluoromethyl)pyridine
CID 112776146
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
CID 17433500
N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-1-amine
CID 62579002
2,5-dichloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]thiophene-3-carboxamide
CID 24516606
4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-methoxybenzamide
CID 24603721
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropan-2-ol
CID 86777244
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4851947

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methoxypropan-1-amine (CID 62578666) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methoxypropan-1-amine is COCCCNCCSc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methoxypropan-1-amine?
The InChIKey is RBXMLZUKDZRSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2OS/c1-19-5-2-3-17-4-6-20-11-10(13)7-9(8-18-11)12(14,15)16/h7-8,17H,2-6H2,1H3.
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methoxypropan-1-amine?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methoxypropan-1-amine has a molecular weight of 328.79 g/mol, XLogP of 3.47, 8 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]-3-methoxypropan-1-amine is sourced from PubChem (CID 62578666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).