2-fluoro-4-[4-(sulfinatoamino)phenyl]-1-(trifluoromethyl)benzene

C13H8F4NO2S- — CID 69477389

IUPAC2-fluoro-4-[4-(sulfinatoamino)phenyl]-1-(trifluoromethyl)benzene
SMILESO=S([O-])Nc1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C13H9F4NO2S/c14-12-7-9(3-6-11(12)13(15,16)17)8-1-4-10(5-2-8)18-21(19)20/h1-7,18H,(H,19,20)/p-1
InChIKeyOEQKAWIVPYDNGO-UHFFFAOYSA-M
MW318.27 g/mol
LogP3.72
Rot. Bonds3

About 2-fluoro-4-[4-(sulfinatoamino)phenyl]-1-(trifluoromethyl)benzene

2-fluoro-4-[4-(sulfinatoamino)phenyl]-1-(trifluoromethyl)benzene (PubChem CID 69477389) has the molecular formula C13H8F4NO2S- and a molecular weight of 318.27 g/mol. Its IUPAC name is 2-fluoro-4-[4-(sulfinatoamino)phenyl]-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-(sulfinatoamino)phenyl]-1-(trifluoromethyl)benzene
PubChem CID69477389
Molecular FormulaC13H8F4NO2S-
Molecular Weight318.27 g/mol
Exact Mass318.02
IUPAC Name2-fluoro-4-[4-(sulfinatoamino)phenyl]-1-(trifluoromethyl)benzene
SMILESO=S([O-])Nc1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C13H9F4NO2S/c14-12-7-9(3-6-11(12)13(15,16)17)8-1-4-10(5-2-8)18-21(19)20/h1-7,18H,(H,19,20)/p-1
InChIKeyOEQKAWIVPYDNGO-UHFFFAOYSA-M
XLogP3.72
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(4-methylphenyl)-1-(trifluoromethyl)benzene
CID 21026890
1,3-dichloro-5-[3-fluoro-4-(trifluoromethyl)phenyl]benzene
CID 134623705
N-[3-fluoro-4-(trifluoromethyl)phenyl]formamide
CID 130369056
3-fluoro-N-methyl-4-(trifluoromethyl)aniline;hydrochloride
CID 155973042
4-(4-but-3-enylphenyl)-2-fluoro-1-(trifluoromethyl)benzene
CID 139764150
3-[3-fluoro-4-(trifluoromethyl)phenyl]benzamide
CID 68758850
5-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
CID 25184445
4-chloro-2-[3-fluoro-4-(trifluoromethyl)phenyl]benzaldehyde
CID 107289657
bis[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 140930579
6-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-indole
CID 90905265
1,2,4-trichloro-5-[3-fluoro-4-(trifluoromethyl)phenyl]benzene
CID 134626732
4-(4-bromophenyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 125457222

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(sulfinatoamino)phenyl]-1-(trifluoromethyl)benzene?
The IUPAC name of 2-fluoro-4-[4-(sulfinatoamino)phenyl]-1-(trifluoromethyl)benzene (CID 69477389) is 2-fluoro-4-[4-(sulfinatoamino)phenyl]-1-(trifluoromethyl)benzene.
What is the SMILES notation for 2-fluoro-4-[4-(sulfinatoamino)phenyl]-1-(trifluoromethyl)benzene?
The canonical SMILES for 2-fluoro-4-[4-(sulfinatoamino)phenyl]-1-(trifluoromethyl)benzene is O=S([O-])Nc1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[4-(sulfinatoamino)phenyl]-1-(trifluoromethyl)benzene?
The InChIKey is OEQKAWIVPYDNGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9F4NO2S/c14-12-7-9(3-6-11(12)13(15,16)17)8-1-4-10(5-2-8)18-21(19)20/h1-7,18H,(H,19,20)/p-1.
What are the key properties of 2-fluoro-4-[4-(sulfinatoamino)phenyl]-1-(trifluoromethyl)benzene?
2-fluoro-4-[4-(sulfinatoamino)phenyl]-1-(trifluoromethyl)benzene has a molecular weight of 318.27 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(sulfinatoamino)phenyl]-1-(trifluoromethyl)benzene is sourced from PubChem (CID 69477389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).