1-[4-(1-aminoethyl)phenyl]-2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]ethanone

C22H22F7NO — CID 160723914

IUPAC1-[4-(1-aminoethyl)phenyl]-2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]ethanone
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc(C(C)N)cc1
InChIInChI=1S/C22H22F7NO/c1-4-14-10-17(20(23,21(24,25)26)22(27,28)29)9-12(2)18(14)11-19(31)16-7-5-15(6-8-16)13(3)30/h5-10,13H,4,11,30H2,1-3H3
InChIKeyACLSYTFYNDKEEU-UHFFFAOYSA-N
MW449.41 g/mol
LogP6.29
Rot. Bonds6

About 1-[4-(1-aminoethyl)phenyl]-2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]ethanone

1-[4-(1-aminoethyl)phenyl]-2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]ethanone (PubChem CID 160723914) has the molecular formula C22H22F7NO and a molecular weight of 449.41 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)phenyl]-2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)phenyl]-2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]ethanone
PubChem CID160723914
Molecular FormulaC22H22F7NO
Molecular Weight449.41 g/mol
Exact Mass449.16
IUPAC Name1-[4-(1-aminoethyl)phenyl]-2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]ethanone
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc(C(C)N)cc1
InChIInChI=1S/C22H22F7NO/c1-4-14-10-17(20(23,21(24,25)26)22(27,28)29)9-12(2)18(14)11-19(31)16-7-5-15(6-8-16)13(3)30/h5-10,13H,4,11,30H2,1-3H3
InChIKeyACLSYTFYNDKEEU-UHFFFAOYSA-N
XLogP6.29
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.41
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)phenyl]-2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]ethanone?
The IUPAC name of 1-[4-(1-aminoethyl)phenyl]-2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]ethanone (CID 160723914) is 1-[4-(1-aminoethyl)phenyl]-2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-(1-aminoethyl)phenyl]-2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]ethanone?
The canonical SMILES for 1-[4-(1-aminoethyl)phenyl]-2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]ethanone is CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc(C(C)N)cc1.
What is the InChIKey of 1-[4-(1-aminoethyl)phenyl]-2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]ethanone?
The InChIKey is ACLSYTFYNDKEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F7NO/c1-4-14-10-17(20(23,21(24,25)26)22(27,28)29)9-12(2)18(14)11-19(31)16-7-5-15(6-8-16)13(3)30/h5-10,13H,4,11,30H2,1-3H3.
What are the key properties of 1-[4-(1-aminoethyl)phenyl]-2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]ethanone?
1-[4-(1-aminoethyl)phenyl]-2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]ethanone has a molecular weight of 449.41 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)phenyl]-2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]ethanone is sourced from PubChem (CID 160723914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).