N-[4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butyl]cyclopropanamine

C13H21F3N2O2S — CID 114491114

IUPACN-[4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butyl]cyclopropanamine
SMILESO=S(=O)(CCCCNC1CC1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O2S/c14-13(15,16)11-5-8-18(9-6-11)21(19,20)10-2-1-7-17-12-3-4-12/h5,12,17H,1-4,6-10H2
InChIKeyZCTUYJVGAANGHL-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.04
Rot. Bonds7

About N-[4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butyl]cyclopropanamine

N-[4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butyl]cyclopropanamine (PubChem CID 114491114) has the molecular formula C13H21F3N2O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is N-[4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butyl]cyclopropanamine.

Molecular Properties

Compound NameN-[4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butyl]cyclopropanamine
PubChem CID114491114
Molecular FormulaC13H21F3N2O2S
Molecular Weight326.38 g/mol
Exact Mass326.13
IUPAC NameN-[4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butyl]cyclopropanamine
SMILESO=S(=O)(CCCCNC1CC1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O2S/c14-13(15,16)11-5-8-18(9-6-11)21(19,20)10-2-1-7-17-12-3-4-12/h5,12,17H,1-4,6-10H2
InChIKeyZCTUYJVGAANGHL-UHFFFAOYSA-N
XLogP2.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclopropanamine
CID 114490100
N-[3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]cyclopropanamine
CID 114490726
3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-N-ethylpropan-1-amine
CID 114461001
N-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)butyl]cyclopropanamine
CID 82751542
N-[4-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)butyl]cyclopropanamine
CID 114460915
N-(3-piperidin-1-ylsulfonylpropyl)cyclopentanamine
CID 91216623
1-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperazine
CID 114490303
N-(3-aminopropyl)-N-methyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-sulfonamide
CID 114491119
N-pentyl-1-propylsulfonylpiperidin-4-amine
CID 43747927
N-heptyl-1-propylsulfonylpiperidin-4-amine
CID 43747983
4-methyl-1-[3-(trifluoromethylsulfonyl)propylsulfonyl]-3,6-dihydro-2H-pyridine
CID 136559716
4-(cyclopropylamino)-N-(4,4,4-trifluorobutyl)butane-1-sulfonamide
CID 115522833

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butyl]cyclopropanamine?
The IUPAC name of N-[4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butyl]cyclopropanamine (CID 114491114) is N-[4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butyl]cyclopropanamine.
What is the SMILES notation for N-[4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butyl]cyclopropanamine?
The canonical SMILES for N-[4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butyl]cyclopropanamine is O=S(=O)(CCCCNC1CC1)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of N-[4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butyl]cyclopropanamine?
The InChIKey is ZCTUYJVGAANGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2S/c14-13(15,16)11-5-8-18(9-6-11)21(19,20)10-2-1-7-17-12-3-4-12/h5,12,17H,1-4,6-10H2.
What are the key properties of N-[4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butyl]cyclopropanamine?
N-[4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butyl]cyclopropanamine has a molecular weight of 326.38 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butyl]cyclopropanamine is sourced from PubChem (CID 114491114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).