2-[(4-amino-2-bromophenyl)sulfinylmethyl]-4-fluorobenzonitrile

C14H10BrFN2OS — CID 107909649

IUPAC2-[(4-amino-2-bromophenyl)sulfinylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CS(=O)c1ccc(N)cc1Br
InChIInChI=1S/C14H10BrFN2OS/c15-13-6-12(18)3-4-14(13)20(19)8-10-5-11(16)2-1-9(10)7-17/h1-6H,8,18H2
InChIKeyXRJRWQMQFCJDTE-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.35
Rot. Bonds3

About 2-[(4-amino-2-bromophenyl)sulfinylmethyl]-4-fluorobenzonitrile

2-[(4-amino-2-bromophenyl)sulfinylmethyl]-4-fluorobenzonitrile (PubChem CID 107909649) has the molecular formula C14H10BrFN2OS and a molecular weight of 353.22 g/mol. Its IUPAC name is 2-[(4-amino-2-bromophenyl)sulfinylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-amino-2-bromophenyl)sulfinylmethyl]-4-fluorobenzonitrile
PubChem CID107909649
Molecular FormulaC14H10BrFN2OS
Molecular Weight353.22 g/mol
Exact Mass351.97
IUPAC Name2-[(4-amino-2-bromophenyl)sulfinylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CS(=O)c1ccc(N)cc1Br
InChIInChI=1S/C14H10BrFN2OS/c15-13-6-12(18)3-4-14(13)20(19)8-10-5-11(16)2-1-9(10)7-17/h1-6H,8,18H2
InChIKeyXRJRWQMQFCJDTE-UHFFFAOYSA-N
XLogP3.35
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.35
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-amino-2-bromophenyl)sulfinylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(4-amino-2-bromophenyl)sulfinylmethyl]-4-fluorobenzonitrile (CID 107909649) is 2-[(4-amino-2-bromophenyl)sulfinylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-amino-2-bromophenyl)sulfinylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(4-amino-2-bromophenyl)sulfinylmethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1CS(=O)c1ccc(N)cc1Br.
What is the InChIKey of 2-[(4-amino-2-bromophenyl)sulfinylmethyl]-4-fluorobenzonitrile?
The InChIKey is XRJRWQMQFCJDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2OS/c15-13-6-12(18)3-4-14(13)20(19)8-10-5-11(16)2-1-9(10)7-17/h1-6H,8,18H2.
What are the key properties of 2-[(4-amino-2-bromophenyl)sulfinylmethyl]-4-fluorobenzonitrile?
2-[(4-amino-2-bromophenyl)sulfinylmethyl]-4-fluorobenzonitrile has a molecular weight of 353.22 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2-bromophenyl)sulfinylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107909649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).