2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanylmethyl]benzonitrile

C16H14F3N3S — CID 112820590

IUPAC2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSCCNc1ncccc1C(F)(F)F
InChIInChI=1S/C16H14F3N3S/c17-16(18,19)14-6-3-7-21-15(14)22-8-9-23-11-13-5-2-1-4-12(13)10-20/h1-7H,8-9,11H2,(H,21,22)
InChIKeyGWXKAGUWDUUGAP-UHFFFAOYSA-N
MW337.37 g/mol
LogP4.32
Rot. Bonds6

About 2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanylmethyl]benzonitrile

2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanylmethyl]benzonitrile (PubChem CID 112820590) has the molecular formula C16H14F3N3S and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanylmethyl]benzonitrile
PubChem CID112820590
Molecular FormulaC16H14F3N3S
Molecular Weight337.37 g/mol
Exact Mass337.09
IUPAC Name2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSCCNc1ncccc1C(F)(F)F
InChIInChI=1S/C16H14F3N3S/c17-16(18,19)14-6-3-7-21-15(14)22-8-9-23-11-13-5-2-1-4-12(13)10-20/h1-7H,8-9,11H2,(H,21,22)
InChIKeyGWXKAGUWDUUGAP-UHFFFAOYSA-N
XLogP4.32
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 54.32
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-cyano-2-pyridinyl)amino]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 55728944
N-ethyl-3-(trifluoromethyl)pyridin-2-amine
CID 23541253
N'-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
CID 23293787
3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 63226841
2-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile
CID 24690844
N-[(2-bromophenyl)methyl]-3-(trifluoromethyl)pyridin-2-amine
CID 61402525
N-pent-4-ynyl-3-(trifluoromethyl)pyridin-2-amine
CID 103704435
2-[(2-cyanophenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8967852
3-[2-(naphthalen-1-ylmethylsulfanyl)ethylamino]pyrazine-2-carbonitrile
CID 133284051
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 24548844
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide
CID 51197452
2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile
CID 123970035

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanylmethyl]benzonitrile?
The IUPAC name of 2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanylmethyl]benzonitrile (CID 112820590) is 2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanylmethyl]benzonitrile is N#Cc1ccccc1CSCCNc1ncccc1C(F)(F)F.
What is the InChIKey of 2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanylmethyl]benzonitrile?
The InChIKey is GWXKAGUWDUUGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3S/c17-16(18,19)14-6-3-7-21-15(14)22-8-9-23-11-13-5-2-1-4-12(13)10-20/h1-7H,8-9,11H2,(H,21,22).
What are the key properties of 2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanylmethyl]benzonitrile?
2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanylmethyl]benzonitrile has a molecular weight of 337.37 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanylmethyl]benzonitrile is sourced from PubChem (CID 112820590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).