1-(4-fluorophenyl)-N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanimine

C17H22FN — CID 51032219

IUPAC1-(4-fluorophenyl)-N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanimine
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1/N=C/c1ccc(F)cc1)C2(C)C
InChIInChI=1S/C17H22FN/c1-11-15-8-13(17(15,2)3)9-16(11)19-10-12-4-6-14(18)7-5-12/h4-7,10-11,13,15-16H,8-9H2,1-3H3/b19-10+/t11-,13+,15-,16-/m1/s1
InChIKeyDHARHFOBIHYEQZ-TXWONSHXSA-N
MW259.37 g/mol
LogP4.32
Rot. Bonds2

About 1-(4-fluorophenyl)-N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanimine

1-(4-fluorophenyl)-N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanimine (PubChem CID 51032219) has the molecular formula C17H22FN and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanimine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanimine
PubChem CID51032219
Molecular FormulaC17H22FN
Molecular Weight259.37 g/mol
Exact Mass259.17
IUPAC Name1-(4-fluorophenyl)-N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanimine
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1/N=C/c1ccc(F)cc1)C2(C)C
InChIInChI=1S/C17H22FN/c1-11-15-8-13(17(15,2)3)9-16(11)19-10-12-4-6-14(18)7-5-12/h4-7,10-11,13,15-16H,8-9H2,1-3H3/b19-10+/t11-,13+,15-,16-/m1/s1
InChIKeyDHARHFOBIHYEQZ-TXWONSHXSA-N
XLogP4.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanimine?
The IUPAC name of 1-(4-fluorophenyl)-N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanimine (CID 51032219) is 1-(4-fluorophenyl)-N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanimine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanimine?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanimine is C[C@@H]1[C@H]2C[C@@H](C[C@H]1/N=C/c1ccc(F)cc1)C2(C)C.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanimine?
The InChIKey is DHARHFOBIHYEQZ-TXWONSHXSA-N. The full InChI is InChI=1S/C17H22FN/c1-11-15-8-13(17(15,2)3)9-16(11)19-10-12-4-6-14(18)7-5-12/h4-7,10-11,13,15-16H,8-9H2,1-3H3/b19-10+/t11-,13+,15-,16-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanimine?
1-(4-fluorophenyl)-N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanimine has a molecular weight of 259.37 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanimine is sourced from PubChem (CID 51032219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).