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

C17H29BF3NO4 — CID 173076383

IUPAC2,2,2-trifluoroacetic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-N-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine
SMILESCC(C)CCNB1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H28BNO2.C2HF3O2/c1-10(2)6-7-17-16-18-13-9-11-8-12(14(11,3)4)15(13,5)19-16;3-2(4,5)1(6)7/h10-13,17H,6-9H2,1-5H3;(H,6,7)/t11-,12-,13+,15-;/m0./s1
InChIKeyFNWAADNNCKAOAG-OJIKANEFSA-N
MW379.23 g/mol
LogP3.48
Rot. Bonds4

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

2,2,2-trifluoroacetic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-N-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine (PubChem CID 173076383) has the molecular formula C17H29BF3NO4 and a molecular weight of 379.23 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-N-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-N-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine
PubChem CID173076383
Molecular FormulaC17H29BF3NO4
Molecular Weight379.23 g/mol
Exact Mass379.21
IUPAC Name2,2,2-trifluoroacetic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-N-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine
SMILESCC(C)CCNB1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H28BNO2.C2HF3O2/c1-10(2)6-7-17-16-18-13-9-11-8-12(14(11,3)4)15(13,5)19-16;3-2(4,5)1(6)7/h10-13,17H,6-9H2,1-5H3;(H,6,7)/t11-,12-,13+,15-;/m0./s1
InChIKeyFNWAADNNCKAOAG-OJIKANEFSA-N
XLogP3.48
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 53.48
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;(1S,2S,6R,8S)-2,9,9-trimethyl-N-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine with MolForge

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Related Compounds

4,6-Methano-1,3,2-benzodioxaborole-2-methanamine, hexahydro-3a,8,8-trimethyl-alpha-(2-methylpropyl)-, (alphaR,3aS,4S,6S,7aR)-, 2,2,2-trifluoroacetate (1:1)
CID 44244713
Phenylethylisothiocyanate
CID 60146144
(S)-3-Methyl-1-((1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.02,6]dec-4-yl)-butylammonium trifluoroacetate
CID 20823732
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]pentan-1-amine
CID 22942069
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
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
[(1R)-1-amino-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl] 2,2,2-trifluoroacetate
CID 118703808
(S)-BoroLeu-(+)-Pinanediol trifluoroacetate
CID 118989667
(AR,3AS,4S,6S,7AR)-Hexahydro-3A,8,8-trimethyl-alpha-(2-methylpropyl)-4,6-methano-1,3,2-benzoioxaborole-2-methanamine 2,2,2-trifluoroacetate
CID 129317538
(R)-3-methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butan-1-aminium 2,2,2-trifluoroacetate
CID 155885643
carbamic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 158984722
(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate
CID 161125337

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-N-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine?
The IUPAC name of 2,2,2-trifluoroacetic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-N-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine (CID 173076383) is 2,2,2-trifluoroacetic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-N-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-N-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine?
The canonical SMILES for 2,2,2-trifluoroacetic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-N-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine is CC(C)CCNB1O[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;(1S,2S,6R,8S)-2,9,9-trimethyl-N-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine?
The InChIKey is FNWAADNNCKAOAG-OJIKANEFSA-N. The full InChI is InChI=1S/C15H28BNO2.C2HF3O2/c1-10(2)6-7-17-16-18-13-9-11-8-12(14(11,3)4)15(13,5)19-16;3-2(4,5)1(6)7/h10-13,17H,6-9H2,1-5H3;(H,6,7)/t11-,12-,13+,15-;/m0./s1.
What are the key properties of 2,2,2-trifluoroacetic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-N-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine?
2,2,2-trifluoroacetic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-N-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine has a molecular weight of 379.23 g/mol, XLogP of 3.48, 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;(1S,2S,6R,8S)-2,9,9-trimethyl-N-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine is sourced from PubChem (CID 173076383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).