3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-chloro-4-fluorophenyl)butan-2-imine

C21H20ClFN2 — CID 174527678

IUPAC3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-chloro-4-fluorophenyl)butan-2-imine
SMILES[H]/N=C(\C)C(Cc1ccc(F)cc1Cl)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C21H20ClFN2/c1-13(24)18(10-15-7-8-16(23)11-20(15)22)19-12-25-9-3-5-14-4-2-6-17(19)21(14)25/h2,4,6-8,11-12,18,24H,3,5,9-10H2,1H3/b24-13+
InChIKeyLOLITILUUIPFRU-ZMOGYAJESA-N
MW354.86 g/mol
LogP5.75
Rot. Bonds4

About 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-chloro-4-fluorophenyl)butan-2-imine

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-chloro-4-fluorophenyl)butan-2-imine (PubChem CID 174527678) has the molecular formula C21H20ClFN2 and a molecular weight of 354.86 g/mol. Its IUPAC name is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-chloro-4-fluorophenyl)butan-2-imine.

Molecular Properties

Compound Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-chloro-4-fluorophenyl)butan-2-imine
PubChem CID174527678
Molecular FormulaC21H20ClFN2
Molecular Weight354.86 g/mol
Exact Mass354.13
IUPAC Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-chloro-4-fluorophenyl)butan-2-imine
SMILES[H]/N=C(\C)C(Cc1ccc(F)cc1Cl)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C21H20ClFN2/c1-13(24)18(10-15-7-8-16(23)11-20(15)22)19-12-25-9-3-5-14-4-2-6-17(19)21(14)25/h2,4,6-8,11-12,18,24H,3,5,9-10H2,1H3/b24-13+
InChIKeyLOLITILUUIPFRU-ZMOGYAJESA-N
XLogP5.75
TPSA28.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.86
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-chloro-4-fluorophenyl)butan-2-imine?
The IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-chloro-4-fluorophenyl)butan-2-imine (CID 174527678) is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-chloro-4-fluorophenyl)butan-2-imine.
What is the SMILES notation for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-chloro-4-fluorophenyl)butan-2-imine?
The canonical SMILES for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-chloro-4-fluorophenyl)butan-2-imine is [H]/N=C(\C)C(Cc1ccc(F)cc1Cl)c1cn2c3c(cccc13)CCC2.
What is the InChIKey of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-chloro-4-fluorophenyl)butan-2-imine?
The InChIKey is LOLITILUUIPFRU-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H20ClFN2/c1-13(24)18(10-15-7-8-16(23)11-20(15)22)19-12-25-9-3-5-14-4-2-6-17(19)21(14)25/h2,4,6-8,11-12,18,24H,3,5,9-10H2,1H3/b24-13+.
What are the key properties of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-chloro-4-fluorophenyl)butan-2-imine?
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-chloro-4-fluorophenyl)butan-2-imine has a molecular weight of 354.86 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-chloro-4-fluorophenyl)butan-2-imine is sourced from PubChem (CID 174527678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).