2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline

C15H16FNOS — CID 55201727

IUPAC2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline
SMILESCc1ccc(C)c(S(=O)Cc2c(N)cccc2F)c1
InChIInChI=1S/C15H16FNOS/c1-10-6-7-11(2)15(8-10)19(18)9-12-13(16)4-3-5-14(12)17/h3-8H,9,17H2,1-2H3
InChIKeyVRIAWBGHXDJHFY-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.33
Rot. Bonds3

About 2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline

2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline (PubChem CID 55201727) has the molecular formula C15H16FNOS and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline
PubChem CID55201727
Molecular FormulaC15H16FNOS
Molecular Weight277.36 g/mol
Exact Mass277.09
IUPAC Name2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline
SMILESCc1ccc(C)c(S(=O)Cc2c(N)cccc2F)c1
InChIInChI=1S/C15H16FNOS/c1-10-6-7-11(2)15(8-10)19(18)9-12-13(16)4-3-5-14(12)17/h3-8H,9,17H2,1-2H3
InChIKeyVRIAWBGHXDJHFY-UHFFFAOYSA-N
XLogP3.33
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline?
The IUPAC name of 2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline (CID 55201727) is 2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline?
The canonical SMILES for 2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline is Cc1ccc(C)c(S(=O)Cc2c(N)cccc2F)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline?
The InChIKey is VRIAWBGHXDJHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNOS/c1-10-6-7-11(2)15(8-10)19(18)9-12-13(16)4-3-5-14(12)17/h3-8H,9,17H2,1-2H3.
What are the key properties of 2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline?
2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline has a molecular weight of 277.36 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline is sourced from PubChem (CID 55201727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).