2-[(3-chloro-4-pyridinyl)methylsulfinyl]-5-(trifluoromethyl)aniline

C13H10ClF3N2OS — CID 81174820

IUPAC2-[(3-chloro-4-pyridinyl)methylsulfinyl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)Cc1ccncc1Cl
InChIInChI=1S/C13H10ClF3N2OS/c14-10-6-19-4-3-8(10)7-21(20)12-2-1-9(5-11(12)18)13(15,16)17/h1-6H,7,18H2
InChIKeyLLYZGUOHADNQGP-UHFFFAOYSA-N
MW334.75 g/mol
LogP3.64
Rot. Bonds3

About 2-[(3-chloro-4-pyridinyl)methylsulfinyl]-5-(trifluoromethyl)aniline

2-[(3-chloro-4-pyridinyl)methylsulfinyl]-5-(trifluoromethyl)aniline (PubChem CID 81174820) has the molecular formula C13H10ClF3N2OS and a molecular weight of 334.75 g/mol. Its IUPAC name is 2-[(3-chloro-4-pyridinyl)methylsulfinyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[(3-chloro-4-pyridinyl)methylsulfinyl]-5-(trifluoromethyl)aniline
PubChem CID81174820
Molecular FormulaC13H10ClF3N2OS
Molecular Weight334.75 g/mol
Exact Mass334.02
IUPAC Name2-[(3-chloro-4-pyridinyl)methylsulfinyl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)Cc1ccncc1Cl
InChIInChI=1S/C13H10ClF3N2OS/c14-10-6-19-4-3-8(10)7-21(20)12-2-1-9(5-11(12)18)13(15,16)17/h1-6H,7,18H2
InChIKeyLLYZGUOHADNQGP-UHFFFAOYSA-N
XLogP3.64
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.75
LogP ≤ 53.64
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-[(3-chloro-4-pyridinyl)methylsulfinyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[(3-chloro-4-pyridinyl)methylsulfinyl]-5-(trifluoromethyl)aniline (CID 81174820) is 2-[(3-chloro-4-pyridinyl)methylsulfinyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[(3-chloro-4-pyridinyl)methylsulfinyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[(3-chloro-4-pyridinyl)methylsulfinyl]-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1S(=O)Cc1ccncc1Cl.
What is the InChIKey of 2-[(3-chloro-4-pyridinyl)methylsulfinyl]-5-(trifluoromethyl)aniline?
The InChIKey is LLYZGUOHADNQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2OS/c14-10-6-19-4-3-8(10)7-21(20)12-2-1-9(5-11(12)18)13(15,16)17/h1-6H,7,18H2.
What are the key properties of 2-[(3-chloro-4-pyridinyl)methylsulfinyl]-5-(trifluoromethyl)aniline?
2-[(3-chloro-4-pyridinyl)methylsulfinyl]-5-(trifluoromethyl)aniline has a molecular weight of 334.75 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-pyridinyl)methylsulfinyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 81174820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).