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

C13H15F3N2O2S — CID 114491053

IUPAC[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanamine
SMILESNCc1ccccc1S(=O)(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H15F3N2O2S/c14-13(15,16)11-5-7-18(8-6-11)21(19,20)12-4-2-1-3-10(12)9-17/h1-5H,6-9,17H2
InChIKeyKGPJNAQHTAVACF-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.03
Rot. Bonds3

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

[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanamine (PubChem CID 114491053) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is [2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanamine
PubChem CID114491053
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanamine
SMILESNCc1ccccc1S(=O)(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H15F3N2O2S/c14-13(15,16)11-5-7-18(8-6-11)21(19,20)12-4-2-1-3-10(12)9-17/h1-5H,6-9,17H2
InChIKeyKGPJNAQHTAVACF-UHFFFAOYSA-N
XLogP2.03
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.03
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]methanol
CID 114490935
1-(benzenesulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 115770434
[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methanamine
CID 114489683
1-(chloromethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 114490511
5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine
CID 114489388
[4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 114460479
2-amino-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenol
CID 114489353
N-(3-aminopropyl)-N-methyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-sulfonamide
CID 114491119
[2-(4-ethyl-4-methylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 63159552
[2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol
CID 114413877
[6-methyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methanamine
CID 114489453
[4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine
CID 114900813

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanamine?
The IUPAC name of [2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanamine (CID 114491053) is [2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanamine.
What is the SMILES notation for [2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanamine?
The canonical SMILES for [2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanamine is NCc1ccccc1S(=O)(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of [2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanamine?
The InChIKey is KGPJNAQHTAVACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2S/c14-13(15,16)11-5-7-18(8-6-11)21(19,20)12-4-2-1-3-10(12)9-17/h1-5H,6-9,17H2.
What are the key properties of [2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanamine?
[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanamine has a molecular weight of 320.34 g/mol, XLogP of 2.03, 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]methanamine is sourced from PubChem (CID 114491053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).