1-ethyl-3,3-difluoro-1-(2-methylbutyl)cyclobutane;3-[5-(3-ethyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine

C43H54F3NO4 — CID 177032602

About 1-ethyl-3,3-difluoro-1-(2-methylbutyl)cyclobutane;3-[5-(3-ethyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine

1-ethyl-3,3-difluoro-1-(2-methylbutyl)cyclobutane;3-[5-(3-ethyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine (PubChem CID 177032602) has the molecular formula C43H54F3NO4 and a molecular weight of 705.90 g/mol. Its IUPAC name is 1-ethyl-3,3-difluoro-1-(2-methylbutyl)cyclobutane;3-[5-(3-ethyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine.

Molecular Properties

• Compound Name: 1-ethyl-3,3-difluoro-1-(2-methylbutyl)cyclobutane;3-[5-(3-ethyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine
• PubChem CID: 177032602
• Molecular Formula: C43H54F3NO4
• Molecular Weight: 705.90 g/mol
• Exact Mass: 705.40
• IUPAC Name: 1-ethyl-3,3-difluoro-1-(2-methylbutyl)cyclobutane;3-[5-(3-ethyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine
• SMILES: C=C(N)c1c(C)cccc1F.CCC(C)CC1(CC)CC(F)(F)C1.CCc1ccc(OC)c(-c2cccc3c(CCC(=O)O)cccc23)c1OC
• InChI: InChI=1S/C23H24O4.C11H20F2.C9H10FN/c1-4-15-11-13-20(26-2)22(23(15)27-3)19-10-6-8-17-16(12-14-21(24)25)7-5-9-18(17)19;1-4-9(3)6-10(5-2)7-11(12,13)8-10;1-6-4-3-5-8(10)9(6)7(2)11/h5-11,13H,4,12,14H2,1-3H3,(H,24,25);9H,4-8H2,1-3H3;3-5H,2,11H2,1H3
• InChIKey: MLIKJQYYBMGYCK-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 81.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.90
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3-difluoro-1-(2-methylbutyl)cyclobutane;3-[5-(3-ethyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine?

The IUPAC name of 1-ethyl-3,3-difluoro-1-(2-methylbutyl)cyclobutane;3-[5-(3-ethyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine (CID 177032602) is 1-ethyl-3,3-difluoro-1-(2-methylbutyl)cyclobutane;3-[5-(3-ethyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine.

What is the SMILES notation for 1-ethyl-3,3-difluoro-1-(2-methylbutyl)cyclobutane;3-[5-(3-ethyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine?

The canonical SMILES for 1-ethyl-3,3-difluoro-1-(2-methylbutyl)cyclobutane;3-[5-(3-ethyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine is C=C(N)c1c(C)cccc1F.CCC(C)CC1(CC)CC(F)(F)C1.CCc1ccc(OC)c(-c2cccc3c(CCC(=O)O)cccc23)c1OC.

What is the InChIKey of 1-ethyl-3,3-difluoro-1-(2-methylbutyl)cyclobutane;3-[5-(3-ethyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine?

The InChIKey is MLIKJQYYBMGYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4.C11H20F2.C9H10FN/c1-4-15-11-13-20(26-2)22(23(15)27-3)19-10-6-8-17-16(12-14-21(24)25)7-5-9-18(17)19;1-4-9(3)6-10(5-2)7-11(12,13)8-10;1-6-4-3-5-8(10)9(6)7(2)11/h5-11,13H,4,12,14H2,1-3H3,(H,24,25);9H,4-8H2,1-3H3;3-5H,2,11H2,1H3.

What are the key properties of 1-ethyl-3,3-difluoro-1-(2-methylbutyl)cyclobutane;3-[5-(3-ethyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine?

1-ethyl-3,3-difluoro-1-(2-methylbutyl)cyclobutane;3-[5-(3-ethyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine has a molecular weight of 705.90 g/mol, XLogP of 11.42, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3,3-difluoro-1-(2-methylbutyl)cyclobutane;3-[5-(3-ethyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine is sourced from PubChem (CID 177032602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).