2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid

C15H15ClF3N3O3 — CID 174199831

IUPAC2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid
SMILESNC1CC2(C1)CN(c1nc3cc(Cl)ccc3o1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H14ClN3O.C2HF3O2/c14-8-1-2-11-10(3-8)16-12(18-11)17-6-13(7-17)4-9(15)5-13;3-2(4,5)1(6)7/h1-3,9H,4-7,15H2;(H,6,7)
InChIKeyCAKBLFNBDCHQLF-UHFFFAOYSA-N
MW377.75 g/mol
LogP3.04
Rot. Bonds1

About 2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid

2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 174199831) has the molecular formula C15H15ClF3N3O3 and a molecular weight of 377.75 g/mol. Its IUPAC name is 2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid
PubChem CID174199831
Molecular FormulaC15H15ClF3N3O3
Molecular Weight377.75 g/mol
Exact Mass377.08
IUPAC Name2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid
SMILESNC1CC2(C1)CN(c1nc3cc(Cl)ccc3o1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H14ClN3O.C2HF3O2/c14-8-1-2-11-10(3-8)16-12(18-11)17-6-13(7-17)4-9(15)5-13;3-2(4,5)1(6)7/h1-3,9H,4-7,15H2;(H,6,7)
InChIKeyCAKBLFNBDCHQLF-UHFFFAOYSA-N
XLogP3.04
TPSA92.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.75
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.5]nonan-7-amine;2,2,2-trifluoroacetic acid
CID 174200406
N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 163367723
N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-3,3-difluorocyclobutane-1-carboxamide
CID 163367667
N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-1-oxothiolane-3-carboxamide
CID 163367705
5-chloro-2-[(7R)-7-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid
CID 175674559
1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-amine;hydrochloride
CID 90484315
5-chloro-2-pyrrolidin-1-yl-1,3-benzoxazole
CID 119084724
[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanol
CID 172882629
N-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-3,3-difluorocyclopentane-1-carboxamide
CID 167081478
ethyl 1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46735169
1-(5-chloro-1,3-benzoxazol-2-yl)-N-cyclopropylpiperidine-4-carboxamide
CID 163349240
5-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methylcarbamoyl]furan-2-carboxylic acid
CID 163367580

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid (CID 174199831) is 2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid is NC1CC2(C1)CN(c1nc3cc(Cl)ccc3o1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid?
The InChIKey is CAKBLFNBDCHQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O.C2HF3O2/c14-8-1-2-11-10(3-8)16-12(18-11)17-6-13(7-17)4-9(15)5-13;3-2(4,5)1(6)7/h1-3,9H,4-7,15H2;(H,6,7).
What are the key properties of 2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid?
2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 377.75 g/mol, XLogP of 3.04, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174199831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).