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

C14H23BF3NO4 — CID 71773564

IUPAC2,2,2-trifluoroacetic acid;(1R)-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
SMILESC[C@H](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/C12H22BNO2.C2HF3O2/c1-7(14)13-15-10-6-8-5-9(11(8,2)3)12(10,4)16-13;3-2(4,5)1(6)7/h7-10H,5-6,14H2,1-4H3;(H,6,7)/t7-,8+,9-,10+,12-;/m0./s1
InChIKeyUIRPOZKMSMHJBQ-BNQQDEPSSA-N
MW337.15 g/mol
LogP2.23
Rot. Bonds1

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

2,2,2-trifluoroacetic acid;(1R)-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine (PubChem CID 71773564) has the molecular formula C14H23BF3NO4 and a molecular weight of 337.15 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;(1R)-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;(1R)-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
PubChem CID71773564
Molecular FormulaC14H23BF3NO4
Molecular Weight337.15 g/mol
Exact Mass337.17
IUPAC Name2,2,2-trifluoroacetic acid;(1R)-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
SMILESC[C@H](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/C12H22BNO2.C2HF3O2/c1-7(14)13-15-10-6-8-5-9(11(8,2)3)12(10,4)16-13;3-2(4,5)1(6)7/h7-10H,5-6,14H2,1-4H3;(H,6,7)/t7-,8+,9-,10+,12-;/m0./s1
InChIKeyUIRPOZKMSMHJBQ-BNQQDEPSSA-N
XLogP2.23
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.15
LogP ≤ 52.23
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;(1R)-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;(1R)-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The IUPAC name of 2,2,2-trifluoroacetic acid;(1R)-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine (CID 71773564) is 2,2,2-trifluoroacetic acid;(1R)-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;(1R)-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The canonical SMILES for 2,2,2-trifluoroacetic acid;(1R)-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine is C[C@H](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;(1R)-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The InChIKey is UIRPOZKMSMHJBQ-BNQQDEPSSA-N. The full InChI is InChI=1S/C12H22BNO2.C2HF3O2/c1-7(14)13-15-10-6-8-5-9(11(8,2)3)12(10,4)16-13;3-2(4,5)1(6)7/h7-10H,5-6,14H2,1-4H3;(H,6,7)/t7-,8+,9-,10+,12-;/m0./s1.
What are the key properties of 2,2,2-trifluoroacetic acid;(1R)-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
2,2,2-trifluoroacetic acid;(1R)-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine has a molecular weight of 337.15 g/mol, XLogP of 2.23, 1 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;(1R)-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine is sourced from PubChem (CID 71773564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).