1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-amine

C20H23F2NO — CID 83985225

IUPAC1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-amine
SMILESCCC(N)CC1c2ccc(OC)cc2CCc2cc(F)c(F)cc21
InChIInChI=1S/C20H23F2NO/c1-3-14(23)10-18-16-7-6-15(24-2)8-12(16)4-5-13-9-19(21)20(22)11-17(13)18/h6-9,11,14,18H,3-5,10,23H2,1-2H3
InChIKeyONPDGULFLNHBRE-UHFFFAOYSA-N
MW331.41 g/mol
LogP4.33
Rot. Bonds4

About 1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-amine

1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-amine (PubChem CID 83985225) has the molecular formula C20H23F2NO and a molecular weight of 331.41 g/mol. Its IUPAC name is 1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-amine.

Molecular Properties

Compound Name1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-amine
PubChem CID83985225
Molecular FormulaC20H23F2NO
Molecular Weight331.41 g/mol
Exact Mass331.17
IUPAC Name1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-amine
SMILESCCC(N)CC1c2ccc(OC)cc2CCc2cc(F)c(F)cc21
InChIInChI=1S/C20H23F2NO/c1-3-14(23)10-18-16-7-6-15(24-2)8-12(16)4-5-13-9-19(21)20(22)11-17(13)18/h6-9,11,14,18H,3-5,10,23H2,1-2H3
InChIKeyONPDGULFLNHBRE-UHFFFAOYSA-N
XLogP4.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-amine with MolForge

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Related Compounds

3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid
CID 83985211
1-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)butan-2-amine
CID 83985139
2-amino-2-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetic acid
CID 83985212
1-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-N-ethylpropan-2-amine
CID 83985301
3-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-methylpropan-1-ol
CID 83985293
1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanone
CID 83985219
1-(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N-methylpropan-2-amine
CID 83985344
2-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-N-ethylethanamine
CID 83985302
methyl 2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)butanoate
CID 23529443
2-butan-2-ylsulfinyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64652727
methyl 2-amino-2-(6-fluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)acetate
CID 83985245
3-(6-fluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propanoic acid
CID 83985242

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-amine?
The IUPAC name of 1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-amine (CID 83985225) is 1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-amine.
What is the SMILES notation for 1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-amine?
The canonical SMILES for 1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-amine is CCC(N)CC1c2ccc(OC)cc2CCc2cc(F)c(F)cc21.
What is the InChIKey of 1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-amine?
The InChIKey is ONPDGULFLNHBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO/c1-3-14(23)10-18-16-7-6-15(24-2)8-12(16)4-5-13-9-19(21)20(22)11-17(13)18/h6-9,11,14,18H,3-5,10,23H2,1-2H3.
What are the key properties of 1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-amine?
1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-amine has a molecular weight of 331.41 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-amine is sourced from PubChem (CID 83985225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).