N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]-2-methylpropan-1-amine

C13H18ClF3N2S — CID 62578481

IUPACN-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H18ClF3N2S/c1-9(2)7-18-4-3-5-20-12-11(14)6-10(8-19-12)13(15,16)17/h6,8-9,18H,3-5,7H2,1-2H3
InChIKeyUHXVFYAPAQDMBR-UHFFFAOYSA-N
MW326.82 g/mol
LogP4.48
Rot. Bonds7

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

N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]-2-methylpropan-1-amine (PubChem CID 62578481) has the molecular formula C13H18ClF3N2S and a molecular weight of 326.82 g/mol. Its IUPAC name is N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]-2-methylpropan-1-amine
PubChem CID62578481
Molecular FormulaC13H18ClF3N2S
Molecular Weight326.82 g/mol
Exact Mass326.08
IUPAC NameN-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H18ClF3N2S/c1-9(2)7-18-4-3-5-20-12-11(14)6-10(8-19-12)13(15,16)17/h6,8-9,18H,3-5,7H2,1-2H3
InChIKeyUHXVFYAPAQDMBR-UHFFFAOYSA-N
XLogP4.48
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-propylbutan-1-amine
CID 62578664
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]hexan-1-amine
CID 63515474
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methoxypropan-1-amine
CID 62578666
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-ethoxypropan-1-amine
CID 62578478
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride
CID 43810441
3-chloro-2-ethylsulfanyl-5-(trifluoromethyl)pyridine
CID 112776146
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropan-2-ol
CID 86777244
2-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propan-1-amine
CID 55092132
2,5-dichloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]thiophene-3-carboxamide
CID 24516606
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(3-methylphenoxy)propanamide
CID 16579332
N'-(2-methylpropyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]propane-1,3-diamine
CID 114908451
3-chloro-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 2744944

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]-2-methylpropan-1-amine (CID 62578481) is N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]-2-methylpropan-1-amine is CC(C)CNCCCSc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]-2-methylpropan-1-amine?
The InChIKey is UHXVFYAPAQDMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N2S/c1-9(2)7-18-4-3-5-20-12-11(14)6-10(8-19-12)13(15,16)17/h6,8-9,18H,3-5,7H2,1-2H3.
What are the key properties of N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]-2-methylpropan-1-amine?
N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]-2-methylpropan-1-amine has a molecular weight of 326.82 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]-2-methylpropan-1-amine is sourced from PubChem (CID 62578481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).