2,2,2-trifluoroacetic acid;1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine

C15H25BF3NO4 — CID 22942071

IUPAC2,2,2-trifluoroacetic acid;1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
SMILESCCC(N)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H24BNO2.C2HF3O2/c1-5-11(15)14-16-10-7-8-6-9(12(8,2)3)13(10,4)17-14;3-2(4,5)1(6)7/h8-11H,5-7,15H2,1-4H3;(H,6,7)/t8-,9-,10+,11?,13-;/m0./s1
InChIKeyZLMDLQDFDNEQPM-FFIYZWBHSA-N
MW351.17 g/mol
LogP2.62
Rot. Bonds2

About 2,2,2-trifluoroacetic acid;1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine

2,2,2-trifluoroacetic acid;1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine (PubChem CID 22942071) has the molecular formula C15H25BF3NO4 and a molecular weight of 351.17 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
PubChem CID22942071
Molecular FormulaC15H25BF3NO4
Molecular Weight351.17 g/mol
Exact Mass351.18
IUPAC Name2,2,2-trifluoroacetic acid;1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
SMILESCCC(N)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H24BNO2.C2HF3O2/c1-5-11(15)14-16-10-7-8-6-9(12(8,2)3)13(10,4)17-14;3-2(4,5)1(6)7/h8-11H,5-7,15H2,1-4H3;(H,6,7)/t8-,9-,10+,11?,13-;/m0./s1
InChIKeyZLMDLQDFDNEQPM-FFIYZWBHSA-N
XLogP2.62
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroacetic acid;1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine?
The IUPAC name of 2,2,2-trifluoroacetic acid;1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine (CID 22942071) is 2,2,2-trifluoroacetic acid;1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine?
The canonical SMILES for 2,2,2-trifluoroacetic acid;1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine is CCC(N)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine?
The InChIKey is ZLMDLQDFDNEQPM-FFIYZWBHSA-N. The full InChI is InChI=1S/C13H24BNO2.C2HF3O2/c1-5-11(15)14-16-10-7-8-6-9(12(8,2)3)13(10,4)17-14;3-2(4,5)1(6)7/h8-11H,5-7,15H2,1-4H3;(H,6,7)/t8-,9-,10+,11?,13-;/m0./s1.
What are the key properties of 2,2,2-trifluoroacetic acid;1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine?
2,2,2-trifluoroacetic acid;1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine has a molecular weight of 351.17 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine is sourced from PubChem (CID 22942071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).