[4-[6-amino-5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methanesulfinic acid

C19H15F3N2O3S — CID 174667644

IUPAC[4-[6-amino-5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methanesulfinic acid
SMILESNc1ncc(-c2ccc(CS(=O)O)cc2)cc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H15F3N2O3S/c20-19(21,22)27-16-3-1-2-14(8-16)17-9-15(10-24-18(17)23)13-6-4-12(5-7-13)11-28(25)26/h1-10H,11H2,(H2,23,24)(H,25,26)
InChIKeyKYTONESUVWEZSZ-UHFFFAOYSA-N
MW408.40 g/mol
LogP4.62
Rot. Bonds5

About [4-[6-amino-5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methanesulfinic acid

[4-[6-amino-5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methanesulfinic acid (PubChem CID 174667644) has the molecular formula C19H15F3N2O3S and a molecular weight of 408.40 g/mol. Its IUPAC name is [4-[6-amino-5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[6-amino-5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methanesulfinic acid
PubChem CID174667644
Molecular FormulaC19H15F3N2O3S
Molecular Weight408.40 g/mol
Exact Mass408.08
IUPAC Name[4-[6-amino-5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methanesulfinic acid
SMILESNc1ncc(-c2ccc(CS(=O)O)cc2)cc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H15F3N2O3S/c20-19(21,22)27-16-3-1-2-14(8-16)17-9-15(10-24-18(17)23)13-6-4-12(5-7-13)11-28(25)26/h1-10H,11H2,(H2,23,24)(H,25,26)
InChIKeyKYTONESUVWEZSZ-UHFFFAOYSA-N
XLogP4.62
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-amino-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxylate
CID 133086893
3-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 71461082
5-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
CID 22326853
[5-amino-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methanol
CID 133086826
2,5-bis[3-(trifluoromethoxy)phenyl]pyridin-4-amine
CID 118828810
4-(bromomethyl)-1-chloro-2-[3-(trifluoromethoxy)phenyl]benzene
CID 134629432
[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methanol
CID 24729919
[3-[6-amino-5-(4-aminophenyl)-3-pyridinyl]phenyl]peroxymethanol
CID 129135734
2-fluoro-3-[3-(trifluoromethoxy)phenyl]aniline
CID 134624108
6-methoxy-5-[3-(trifluoromethoxy)phenyl]pyridin-3-amine
CID 133086740
5-phenylmethoxy-2-[3-(trifluoromethoxy)phenyl]aniline
CID 172674848
[4-[5-(6-acetamido-3-pyridinyl)-6-amino-3-pyridinyl]phenyl]methanesulfinate
CID 174667637

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[6-amino-5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methanesulfinic acid (CID 174667644) is [4-[6-amino-5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[6-amino-5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[6-amino-5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methanesulfinic acid is Nc1ncc(-c2ccc(CS(=O)O)cc2)cc1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of [4-[6-amino-5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methanesulfinic acid?
The InChIKey is KYTONESUVWEZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3S/c20-19(21,22)27-16-3-1-2-14(8-16)17-9-15(10-24-18(17)23)13-6-4-12(5-7-13)11-28(25)26/h1-10H,11H2,(H2,23,24)(H,25,26).
What are the key properties of [4-[6-amino-5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methanesulfinic acid?
[4-[6-amino-5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methanesulfinic acid has a molecular weight of 408.40 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174667644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).