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]pent-4-en-1-amine

C17H27BF3NO4 — CID 70286675

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]pent-4-en-1-amine
SMILESC=CCCC(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/C15H26BNO2.C2HF3O2/c1-5-6-7-13(17)16-18-12-9-10-8-11(14(10,2)3)15(12,4)19-16;3-2(4,5)1(6)7/h5,10-13H,1,6-9,17H2,2-4H3;(H,6,7)/t10-,11-,12+,13?,15-;/m0./s1
InChIKeySCNMNGMYVNYYLK-JCDANENISA-N
MW377.21 g/mol
LogP3.18
Rot. Bonds4

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]pent-4-en-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]pent-4-en-1-amine (PubChem CID 70286675) has the molecular formula C17H27BF3NO4 and a molecular weight of 377.21 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]pent-4-en-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]pent-4-en-1-amine
PubChem CID70286675
Molecular FormulaC17H27BF3NO4
Molecular Weight377.21 g/mol
Exact Mass377.20
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]pent-4-en-1-amine
SMILESC=CCCC(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/C15H26BNO2.C2HF3O2/c1-5-6-7-13(17)16-18-12-9-10-8-11(14(10,2)3)15(12,4)19-16;3-2(4,5)1(6)7/h5,10-13H,1,6-9,17H2,2-4H3;(H,6,7)/t10-,11-,12+,13?,15-;/m0./s1
InChIKeySCNMNGMYVNYYLK-JCDANENISA-N
XLogP3.18
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]pent-4-en-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]pent-4-en-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]pent-4-en-1-amine (CID 70286675) 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]pent-4-en-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]pent-4-en-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]pent-4-en-1-amine is C=CCCC(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]pent-4-en-1-amine?
The InChIKey is SCNMNGMYVNYYLK-JCDANENISA-N. The full InChI is InChI=1S/C15H26BNO2.C2HF3O2/c1-5-6-7-13(17)16-18-12-9-10-8-11(14(10,2)3)15(12,4)19-16;3-2(4,5)1(6)7/h5,10-13H,1,6-9,17H2,2-4H3;(H,6,7)/t10-,11-,12+,13?,15-;/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]pent-4-en-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]pent-4-en-1-amine has a molecular weight of 377.21 g/mol, XLogP of 3.18, 4 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]pent-4-en-1-amine is sourced from PubChem (CID 70286675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).