2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.5]nonan-7-amine;2,2,2-trifluoroacetic acid

C17H19ClF3N3O3 — CID 174200406

IUPAC2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.5]nonan-7-amine;2,2,2-trifluoroacetic acid
SMILESNC1CCC2(CC1)CN(c1nc3cc(Cl)ccc3o1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18ClN3O.C2HF3O2/c16-10-1-2-13-12(7-10)18-14(20-13)19-8-15(9-19)5-3-11(17)4-6-15;3-2(4,5)1(6)7/h1-2,7,11H,3-6,8-9,17H2;(H,6,7)
InChIKeyLSKBSERSAAJOMM-UHFFFAOYSA-N
MW405.80 g/mol
LogP3.82
Rot. Bonds1

About 2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.5]nonan-7-amine;2,2,2-trifluoroacetic acid

2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.5]nonan-7-amine;2,2,2-trifluoroacetic acid (PubChem CID 174200406) has the molecular formula C17H19ClF3N3O3 and a molecular weight of 405.80 g/mol. Its IUPAC name is 2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.5]nonan-7-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.5]nonan-7-amine;2,2,2-trifluoroacetic acid
PubChem CID174200406
Molecular FormulaC17H19ClF3N3O3
Molecular Weight405.80 g/mol
Exact Mass405.11
IUPAC Name2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.5]nonan-7-amine;2,2,2-trifluoroacetic acid
SMILESNC1CCC2(CC1)CN(c1nc3cc(Cl)ccc3o1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18ClN3O.C2HF3O2/c16-10-1-2-13-12(7-10)18-14(20-13)19-8-15(9-19)5-3-11(17)4-6-15;3-2(4,5)1(6)7/h1-2,7,11H,3-6,8-9,17H2;(H,6,7)
InChIKeyLSKBSERSAAJOMM-UHFFFAOYSA-N
XLogP3.82
TPSA92.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.80
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid
CID 174199831
1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-amine;hydrochloride
CID 90484315
5-chloro-2-[(7R)-7-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid
CID 175674559
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
[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanol
CID 172882629
5-chloro-2-pyrrolidin-1-yl-1,3-benzoxazole
CID 119084724
N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-1-oxothiolane-3-carboxamide
CID 163367705
ethyl 1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46735169
N-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-3,3-difluorocyclopentane-1-carboxamide
CID 167081478
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-3-azaspiro[5.5]undecan-9-yl]-3-methylthiolane-3-carboxamide
CID 163367719
1-(5-chloro-1,3-benzoxazol-2-yl)-N-cyclopropylpiperidine-4-carboxamide
CID 163349240

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.5]nonan-7-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.5]nonan-7-amine;2,2,2-trifluoroacetic acid (CID 174200406) is 2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.5]nonan-7-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.5]nonan-7-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.5]nonan-7-amine;2,2,2-trifluoroacetic acid is NC1CCC2(CC1)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[3.5]nonan-7-amine;2,2,2-trifluoroacetic acid?
The InChIKey is LSKBSERSAAJOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O.C2HF3O2/c16-10-1-2-13-12(7-10)18-14(20-13)19-8-15(9-19)5-3-11(17)4-6-15;3-2(4,5)1(6)7/h1-2,7,11H,3-6,8-9,17H2;(H,6,7).
What are the key properties of 2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.5]nonan-7-amine;2,2,2-trifluoroacetic acid?
2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.5]nonan-7-amine;2,2,2-trifluoroacetic acid has a molecular weight of 405.80 g/mol, XLogP of 3.82, 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[3.5]nonan-7-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174200406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).