N-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]cyclopropanamine

C13H16F3NO2S — CID 106584745

IUPACN-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]cyclopropanamine
SMILESO=S(=O)(CCCNC1CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2S/c14-13(15,16)11-4-1-2-5-12(11)20(18,19)9-3-8-17-10-6-7-10/h1-2,4-5,10,17H,3,6-9H2
InChIKeyXBTKVMCDLVYDNV-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.62
Rot. Bonds6

About N-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]cyclopropanamine

N-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]cyclopropanamine (PubChem CID 106584745) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is N-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]cyclopropanamine.

Molecular Properties

Compound NameN-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]cyclopropanamine
PubChem CID106584745
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC NameN-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]cyclopropanamine
SMILESO=S(=O)(CCCNC1CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2S/c14-13(15,16)11-4-1-2-5-12(11)20(18,19)9-3-8-17-10-6-7-10/h1-2,4-5,10,17H,3,6-9H2
InChIKeyXBTKVMCDLVYDNV-UHFFFAOYSA-N
XLogP2.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-methoxyphenyl)sulfonylpropyl]cyclopropanamine
CID 64675874
1-butylsulfonyl-2-(trifluoromethyl)benzene
CID 137474022
3-[2-(trifluoromethyl)phenyl]sulfonylpropan-1-amine
CID 69095866
1-[3-(cyclopropylamino)propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 61315173
N-cyclopropyl-N'-[3-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine
CID 43599663
2-[2-[2-(trifluoromethyl)phenyl]sulfonylethyl]cyclopentan-1-ol
CID 106585385
2-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine
CID 115071057
2-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]oxirane
CID 106585555
1-cyclopropyl-2-[2-(trifluoromethyl)phenyl]sulfonylethanamine
CID 106584748
1-[3-(3-bromophenyl)propylsulfonyl]-2-(trifluoromethyl)benzene
CID 159116959
N-(3-tert-butylsulfonylpropyl)cyclopropanamine
CID 64645174
N-cyclopropyl-4-[[2-(trifluoromethyl)phenyl]methylamino]butanamide
CID 112731367

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]cyclopropanamine?
The IUPAC name of N-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]cyclopropanamine (CID 106584745) is N-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]cyclopropanamine.
What is the SMILES notation for N-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]cyclopropanamine?
The canonical SMILES for N-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]cyclopropanamine is O=S(=O)(CCCNC1CC1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]cyclopropanamine?
The InChIKey is XBTKVMCDLVYDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c14-13(15,16)11-4-1-2-5-12(11)20(18,19)9-3-8-17-10-6-7-10/h1-2,4-5,10,17H,3,6-9H2.
What are the key properties of N-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]cyclopropanamine?
N-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]cyclopropanamine has a molecular weight of 307.34 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]cyclopropanamine is sourced from PubChem (CID 106584745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).