3-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]propyl-dimethylazanium

C14H18ClF3N3O3+ — CID 2160751

IUPAC3-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]propyl-dimethylazanium
SMILESC[NH+](C)CCCNC(=O)N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C14H17ClF3N3O3/c1-21(2)7-3-6-19-12(22)20-14(13(16,17)18)23-10-5-4-9(15)8-11(10)24-14/h4-5,8H,3,6-7H2,1-2H3,(H2,19,20,22)/p+1/t14-/m0/s1
InChIKeyGOTNGYXWRKKBOT-AWEZNQCLSA-O
MW368.76 g/mol
LogP1.16
Rot. Bonds5

About 3-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]propyl-dimethylazanium

3-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]propyl-dimethylazanium (PubChem CID 2160751) has the molecular formula C14H18ClF3N3O3+ and a molecular weight of 368.76 g/mol. Its IUPAC name is 3-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]propyl-dimethylazanium
PubChem CID2160751
Molecular FormulaC14H18ClF3N3O3+
Molecular Weight368.76 g/mol
Exact Mass368.10
IUPAC Name3-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]propyl-dimethylazanium
SMILESC[NH+](C)CCCNC(=O)N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C14H17ClF3N3O3/c1-21(2)7-3-6-19-12(22)20-14(13(16,17)18)23-10-5-4-9(15)8-11(10)24-14/h4-5,8H,3,6-7H2,1-2H3,(H2,19,20,22)/p+1/t14-/m0/s1
InChIKeyGOTNGYXWRKKBOT-AWEZNQCLSA-O
XLogP1.16
TPSA64.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.76
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]propyl-dimethylazanium?
The IUPAC name of 3-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]propyl-dimethylazanium (CID 2160751) is 3-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]propyl-dimethylazanium?
The canonical SMILES for 3-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]propyl-dimethylazanium is C[NH+](C)CCCNC(=O)N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1.
What is the InChIKey of 3-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]propyl-dimethylazanium?
The InChIKey is GOTNGYXWRKKBOT-AWEZNQCLSA-O. The full InChI is InChI=1S/C14H17ClF3N3O3/c1-21(2)7-3-6-19-12(22)20-14(13(16,17)18)23-10-5-4-9(15)8-11(10)24-14/h4-5,8H,3,6-7H2,1-2H3,(H2,19,20,22)/p+1/t14-/m0/s1.
What are the key properties of 3-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]propyl-dimethylazanium?
3-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]propyl-dimethylazanium has a molecular weight of 368.76 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]propyl-dimethylazanium is sourced from PubChem (CID 2160751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).