2-[(4-chloro-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline

C13H10ClF3N2S — CID 79255181

IUPAC2-[(4-chloro-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCc1cc(Cl)ccn1
InChIInChI=1S/C13H10ClF3N2S/c14-9-3-4-19-10(6-9)7-20-12-2-1-8(5-11(12)18)13(15,16)17/h1-6H,7,18H2
InChIKeyXYEKVMGFUSPQFK-UHFFFAOYSA-N
MW318.75 g/mol
LogP4.63
Rot. Bonds3

About 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline

2-[(4-chloro-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline (PubChem CID 79255181) has the molecular formula C13H10ClF3N2S and a molecular weight of 318.75 g/mol. Its IUPAC name is 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[(4-chloro-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline
PubChem CID79255181
Molecular FormulaC13H10ClF3N2S
Molecular Weight318.75 g/mol
Exact Mass318.02
IUPAC Name2-[(4-chloro-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCc1cc(Cl)ccn1
InChIInChI=1S/C13H10ClF3N2S/c14-9-3-4-19-10(6-9)7-20-12-2-1-8(5-11(12)18)13(15,16)17/h1-6H,7,18H2
InChIKeyXYEKVMGFUSPQFK-UHFFFAOYSA-N
XLogP4.63
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.75
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline (CID 79255181) is 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1SCc1cc(Cl)ccn1.
What is the InChIKey of 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The InChIKey is XYEKVMGFUSPQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2S/c14-9-3-4-19-10(6-9)7-20-12-2-1-8(5-11(12)18)13(15,16)17/h1-6H,7,18H2.
What are the key properties of 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline?
2-[(4-chloro-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline has a molecular weight of 318.75 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 79255181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).