[3,3,3-trifluoro-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]azanium chloride

C13H22BClF3NO2 — CID 11472897

IUPAC[3,3,3-trifluoro-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]azanium chloride
SMILESCC1(C)[C@@H]2CC3OB(C([NH3+])CC(F)(F)F)O[C@@]3(C)[C@H]1C2.[Cl-]
InChIInChI=1S/C13H21BF3NO2.ClH/c1-11(2)7-4-8(11)12(3)9(5-7)19-14(20-12)10(18)6-13(15,16)17;/h7-10H,4-6,18H2,1-3H3;1H/t7-,8-,9?,10?,12-;/m0./s1
InChIKeyYNYXJXUFPRFAOB-BJVGCEEQSA-N
MW327.58 g/mol
LogP-1.18
Rot. Bonds2

About [3,3,3-trifluoro-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]azanium chloride

[3,3,3-trifluoro-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]azanium chloride (PubChem CID 11472897) has the molecular formula C13H22BClF3NO2 and a molecular weight of 327.58 g/mol. Its IUPAC name is [3,3,3-trifluoro-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]azanium chloride.

Molecular Properties

Compound Name[3,3,3-trifluoro-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]azanium chloride
PubChem CID11472897
Molecular FormulaC13H22BClF3NO2
Molecular Weight327.58 g/mol
Exact Mass327.14
IUPAC Name[3,3,3-trifluoro-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]azanium chloride
SMILESCC1(C)[C@@H]2CC3OB(C([NH3+])CC(F)(F)F)O[C@@]3(C)[C@H]1C2.[Cl-]
InChIInChI=1S/C13H21BF3NO2.ClH/c1-11(2)7-4-8(11)12(3)9(5-7)19-14(20-12)10(18)6-13(15,16)17;/h7-10H,4-6,18H2,1-3H3;1H/t7-,8-,9?,10?,12-;/m0./s1
InChIKeyYNYXJXUFPRFAOB-BJVGCEEQSA-N
XLogP-1.18
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.58
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3,3,3-trifluoro-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]azanium chloride with MolForge

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Related Compounds

3-[(1R,5S)-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decan-3-yl]propan-1-amine
CID 44319653
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
(R)-3-Methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butan-1-amine
CID 44244714
(1R)-3-methyl-1-[(3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methano-1,3,2-benzodioxaborol-2-yl]butan-1-aminium
CID 86680642
(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
(1R,2S,6R,8R)-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 58538814
(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 89658587
(S)-BoroLeu-(+)-Pinanediol trifluoroacetate
CID 118989667
(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 123674899

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]azanium chloride?
The IUPAC name of [3,3,3-trifluoro-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]azanium chloride (CID 11472897) is [3,3,3-trifluoro-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]azanium chloride.
What is the SMILES notation for [3,3,3-trifluoro-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]azanium chloride?
The canonical SMILES for [3,3,3-trifluoro-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]azanium chloride is CC1(C)[C@@H]2CC3OB(C([NH3+])CC(F)(F)F)O[C@@]3(C)[C@H]1C2.[Cl-].
What is the InChIKey of [3,3,3-trifluoro-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]azanium chloride?
The InChIKey is YNYXJXUFPRFAOB-BJVGCEEQSA-N. The full InChI is InChI=1S/C13H21BF3NO2.ClH/c1-11(2)7-4-8(11)12(3)9(5-7)19-14(20-12)10(18)6-13(15,16)17;/h7-10H,4-6,18H2,1-3H3;1H/t7-,8-,9?,10?,12-;/m0./s1.
What are the key properties of [3,3,3-trifluoro-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]azanium chloride?
[3,3,3-trifluoro-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]azanium chloride has a molecular weight of 327.58 g/mol, XLogP of -1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]azanium chloride is sourced from PubChem (CID 11472897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).