1-[4-fluoro-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine

C25H29BFNO2 — CID 102037806

IUPAC1-[4-fluoro-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine
SMILESC[C@@H](/N=C/c1ccc(F)cc1B1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1)c1ccccc1
InChIInChI=1S/C25H29BFNO2/c1-16(17-8-6-5-7-9-17)28-15-18-10-11-20(27)14-21(18)26-29-23-13-19-12-22(24(19,2)3)25(23,4)30-26/h5-11,14-16,19,22-23H,12-13H2,1-4H3/b28-15+/t16-,19-,22-,23+,25-/m1/s1
InChIKeyDEPOXOSJTCBUAT-NOBKJUDZSA-N
MW405.32 g/mol
LogP4.94
Rot. Bonds4

About 1-[4-fluoro-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine

1-[4-fluoro-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine (PubChem CID 102037806) has the molecular formula C25H29BFNO2 and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-[4-fluoro-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine.

Molecular Properties

Compound Name1-[4-fluoro-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine
PubChem CID102037806
Molecular FormulaC25H29BFNO2
Molecular Weight405.32 g/mol
Exact Mass405.23
IUPAC Name1-[4-fluoro-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine
SMILESC[C@@H](/N=C/c1ccc(F)cc1B1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1)c1ccccc1
InChIInChI=1S/C25H29BFNO2/c1-16(17-8-6-5-7-9-17)28-15-18-10-11-20(27)14-21(18)26-29-23-13-19-12-22(24(19,2)3)25(23,4)30-26/h5-11,14-16,19,22-23H,12-13H2,1-4H3/b28-15+/t16-,19-,22-,23+,25-/m1/s1
InChIKeyDEPOXOSJTCBUAT-NOBKJUDZSA-N
XLogP4.94
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[4-fluoro-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine with MolForge

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Related Compounds

4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 20612674
(1S,2S,6S,8S)-4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 142649118
(S)-phenyl-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanamine
CID 71773542
(S)-phenyl-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanamine
CID 122130235
1-[5-fluoro-2-[(4R)-4-phenyl-1,3,2-dioxaborinan-2-yl]phenyl]-N-(1-phenylethyl)methanimine
CID 25185246
(1S,2R,6R,8R)-4-(2,4-dimethylthiophen-3-yl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 100885882
(1S,2S,6R,8R)-4-(2,4-dimethylthiophen-3-yl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 129403745
2-bromo-1-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]octan-3-ol
CID 10885076
dimethyl-phenyl-[(1R,2S)-1-phenyl-3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1-trimethylsilyloxybut-3-en-2-yl]silane
CID 135061381
tert-butyl 5-fluoro-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate
CID 153470767
(1S,2S,6R,8R)-2,9,9-trimethyl-4-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 154825387
4-ethenyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 12842229

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine?
The IUPAC name of 1-[4-fluoro-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine (CID 102037806) is 1-[4-fluoro-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine.
What is the SMILES notation for 1-[4-fluoro-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine?
The canonical SMILES for 1-[4-fluoro-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine is C[C@@H](/N=C/c1ccc(F)cc1B1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1)c1ccccc1.
What is the InChIKey of 1-[4-fluoro-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine?
The InChIKey is DEPOXOSJTCBUAT-NOBKJUDZSA-N. The full InChI is InChI=1S/C25H29BFNO2/c1-16(17-8-6-5-7-9-17)28-15-18-10-11-20(27)14-21(18)26-29-23-13-19-12-22(24(19,2)3)25(23,4)30-26/h5-11,14-16,19,22-23H,12-13H2,1-4H3/b28-15+/t16-,19-,22-,23+,25-/m1/s1.
What are the key properties of 1-[4-fluoro-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine?
1-[4-fluoro-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine has a molecular weight of 405.32 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine is sourced from PubChem (CID 102037806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).