1-(sulfinoamino)-3-[4-(trifluoromethyl)phenyl]benzene

C13H10F3NO2S — CID 69476059

IUPAC1-(sulfinoamino)-3-[4-(trifluoromethyl)phenyl]benzene
SMILESO=S(O)Nc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C13H10F3NO2S/c14-13(15,16)11-6-4-9(5-7-11)10-2-1-3-12(8-10)17-20(18)19/h1-8,17H,(H,18,19)
InChIKeyDDZXGMJMHXFKFE-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.92
Rot. Bonds3

About 1-(sulfinoamino)-3-[4-(trifluoromethyl)phenyl]benzene

1-(sulfinoamino)-3-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 69476059) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is 1-(sulfinoamino)-3-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1-(sulfinoamino)-3-[4-(trifluoromethyl)phenyl]benzene
PubChem CID69476059
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Name1-(sulfinoamino)-3-[4-(trifluoromethyl)phenyl]benzene
SMILESO=S(O)Nc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C13H10F3NO2S/c14-13(15,16)11-6-4-9(5-7-11)10-2-1-3-12(8-10)17-20(18)19/h1-8,17H,(H,18,19)
InChIKeyDDZXGMJMHXFKFE-UHFFFAOYSA-N
XLogP3.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Aminobiphenyl
CID 16717
4'-Trifluoromethyl-biphenyl-4-ylamine
CID 2782709
(1,1'-Biphenyl)-4,4'-diamine, 2,2'-bis(trifluoromethyl)-
CID 629349
Benzidine sulfate
CID 88797
N-(4'-(trifluoromethyl)-4-biphenylyl)sulfamide
CID 11232325
3-Benzylaniline
CID 308869
N-[3,5-difluoro-4''-(trifluoromethyl)-4-biphenylyl]sulfamide
CID 11163979
N-[2-fluoro-4''-(trifluoromethyl)-4-biphenylyl]sulfamide
CID 11175005
N-[3'-amino-4'-(trifluoromethyl)-4-biphenylyl]sulfamide
CID 11244423
N-[3''-fluoro-4''-(trifluoromethyl)-4-biphenylyl]sulfamide
CID 11244531
N-[4'-(trifluoromethyl)-4-biphenylyl]methanesulfonamide
CID 11336022
N-[3-methyl-4''-(trifluoromethyl)-4-biphenylyl]sulfamide
CID 11359430

Frequently Asked Questions

What is the IUPAC name of 1-(sulfinoamino)-3-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1-(sulfinoamino)-3-[4-(trifluoromethyl)phenyl]benzene (CID 69476059) is 1-(sulfinoamino)-3-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1-(sulfinoamino)-3-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1-(sulfinoamino)-3-[4-(trifluoromethyl)phenyl]benzene is O=S(O)Nc1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-(sulfinoamino)-3-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is DDZXGMJMHXFKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c14-13(15,16)11-6-4-9(5-7-11)10-2-1-3-12(8-10)17-20(18)19/h1-8,17H,(H,18,19).
What are the key properties of 1-(sulfinoamino)-3-[4-(trifluoromethyl)phenyl]benzene?
1-(sulfinoamino)-3-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 301.29 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(sulfinoamino)-3-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 69476059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).