2-amino-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenol

C12H13F3N2O3S — CID 114489353

IUPAC2-amino-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenol
SMILESNc1cc(S(=O)(=O)N2CC=C(C(F)(F)F)CC2)ccc1O
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)8-3-5-17(6-4-8)21(19,20)9-1-2-11(18)10(16)7-9/h1-3,7,18H,4-6,16H2
InChIKeyLRHDFTWIRUNGHW-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.86
Rot. Bonds2

About 2-amino-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenol

2-amino-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenol (PubChem CID 114489353) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-amino-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenol.

Molecular Properties

Compound Name2-amino-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenol
PubChem CID114489353
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name2-amino-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenol
SMILESNc1cc(S(=O)(=O)N2CC=C(C(F)(F)F)CC2)ccc1O
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)8-3-5-17(6-4-8)21(19,20)9-1-2-11(18)10(16)7-9/h1-3,7,18H,4-6,16H2
InChIKeyLRHDFTWIRUNGHW-UHFFFAOYSA-N
XLogP1.86
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine
CID 114489388
1-(benzenesulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 115770434
5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-fluoroaniline
CID 114459716
4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-methylaniline
CID 114459742
1-(3-amino-4-hydroxyphenyl)sulfonylpiperidin-4-ol
CID 29052125
2-amino-4-[4-(dimethylamino)piperidin-1-yl]sulfonylphenol
CID 43585652
4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-chloroaniline
CID 114460480
[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol
CID 114490935
[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanamine
CID 114491053
2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenol
CID 103530304
3-chloro-5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyridin-2-one
CID 114490490
1-(chloromethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 114490511

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenol?
The IUPAC name of 2-amino-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenol (CID 114489353) is 2-amino-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenol.
What is the SMILES notation for 2-amino-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenol?
The canonical SMILES for 2-amino-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenol is Nc1cc(S(=O)(=O)N2CC=C(C(F)(F)F)CC2)ccc1O.
What is the InChIKey of 2-amino-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenol?
The InChIKey is LRHDFTWIRUNGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c13-12(14,15)8-3-5-17(6-4-8)21(19,20)9-1-2-11(18)10(16)7-9/h1-3,7,18H,4-6,16H2.
What are the key properties of 2-amino-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenol?
2-amino-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenol has a molecular weight of 322.31 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenol is sourced from PubChem (CID 114489353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).