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

C13H14F3NO3S — CID 114490935

IUPAC[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol
SMILESO=S(=O)(c1ccccc1CO)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)11-5-7-17(8-6-11)21(19,20)12-4-2-1-3-10(12)9-18/h1-5,18H,6-9H2
InChIKeyKJMIHAQRBVMEKR-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.06
Rot. Bonds3

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

[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol (PubChem CID 114490935) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is [2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol.

Molecular Properties

Compound Name[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol
PubChem CID114490935
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol
SMILESO=S(=O)(c1ccccc1CO)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)11-5-7-17(8-6-11)21(19,20)12-4-2-1-3-10(12)9-18/h1-5,18H,6-9H2
InChIKeyKJMIHAQRBVMEKR-UHFFFAOYSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanamine
CID 114491053
1-(benzenesulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 115770434
[2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol
CID 114413877
1-(chloromethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 114490511
2-amino-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenol
CID 114489353
5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine
CID 114489388
[5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol
CID 114460972
[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)phenyl]methanol
CID 79937246
[4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanol
CID 114490347
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 60956912
4-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 153307532
[3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-methylthiophen-2-yl]methanol
CID 102750275

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol?
The IUPAC name of [2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol (CID 114490935) is [2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol.
What is the SMILES notation for [2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol?
The canonical SMILES for [2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol is O=S(=O)(c1ccccc1CO)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of [2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol?
The InChIKey is KJMIHAQRBVMEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c14-13(15,16)11-5-7-17(8-6-11)21(19,20)12-4-2-1-3-10(12)9-18/h1-5,18H,6-9H2.
What are the key properties of [2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol?
[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol has a molecular weight of 321.32 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol is sourced from PubChem (CID 114490935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).