1-[5-[(cyclobutylmethylamino)methyl]-3-(1,1-difluoroethyl)-2-ethylphenyl]butan-1-one

C20H29F2NO — CID 172588988

IUPAC1-[5-[(cyclobutylmethylamino)methyl]-3-(1,1-difluoroethyl)-2-ethylphenyl]butan-1-one
SMILESCCCC(=O)c1cc(CNCC2CCC2)cc(C(C)(F)F)c1CC
InChIInChI=1S/C20H29F2NO/c1-4-7-19(24)17-10-15(13-23-12-14-8-6-9-14)11-18(16(17)5-2)20(3,21)22/h10-11,14,23H,4-9,12-13H2,1-3H3
InChIKeySJDAQKFNNPKJNG-UHFFFAOYSA-N
MW337.45 g/mol
LogP5.23
Rot. Bonds9

About 1-[5-[(cyclobutylmethylamino)methyl]-3-(1,1-difluoroethyl)-2-ethylphenyl]butan-1-one

1-[5-[(cyclobutylmethylamino)methyl]-3-(1,1-difluoroethyl)-2-ethylphenyl]butan-1-one (PubChem CID 172588988) has the molecular formula C20H29F2NO and a molecular weight of 337.45 g/mol. Its IUPAC name is 1-[5-[(cyclobutylmethylamino)methyl]-3-(1,1-difluoroethyl)-2-ethylphenyl]butan-1-one.

Molecular Properties

Compound Name1-[5-[(cyclobutylmethylamino)methyl]-3-(1,1-difluoroethyl)-2-ethylphenyl]butan-1-one
PubChem CID172588988
Molecular FormulaC20H29F2NO
Molecular Weight337.45 g/mol
Exact Mass337.22
IUPAC Name1-[5-[(cyclobutylmethylamino)methyl]-3-(1,1-difluoroethyl)-2-ethylphenyl]butan-1-one
SMILESCCCC(=O)c1cc(CNCC2CCC2)cc(C(C)(F)F)c1CC
InChIInChI=1S/C20H29F2NO/c1-4-7-19(24)17-10-15(13-23-12-14-8-6-9-14)11-18(16(17)5-2)20(3,21)22/h10-11,14,23H,4-9,12-13H2,1-3H3
InChIKeySJDAQKFNNPKJNG-UHFFFAOYSA-N
XLogP5.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.45
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(cyclobutylmethylamino)methyl]-3-(1,1-difluoroethyl)-2-ethylphenyl]butan-1-one?
The IUPAC name of 1-[5-[(cyclobutylmethylamino)methyl]-3-(1,1-difluoroethyl)-2-ethylphenyl]butan-1-one (CID 172588988) is 1-[5-[(cyclobutylmethylamino)methyl]-3-(1,1-difluoroethyl)-2-ethylphenyl]butan-1-one.
What is the SMILES notation for 1-[5-[(cyclobutylmethylamino)methyl]-3-(1,1-difluoroethyl)-2-ethylphenyl]butan-1-one?
The canonical SMILES for 1-[5-[(cyclobutylmethylamino)methyl]-3-(1,1-difluoroethyl)-2-ethylphenyl]butan-1-one is CCCC(=O)c1cc(CNCC2CCC2)cc(C(C)(F)F)c1CC.
What is the InChIKey of 1-[5-[(cyclobutylmethylamino)methyl]-3-(1,1-difluoroethyl)-2-ethylphenyl]butan-1-one?
The InChIKey is SJDAQKFNNPKJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2NO/c1-4-7-19(24)17-10-15(13-23-12-14-8-6-9-14)11-18(16(17)5-2)20(3,21)22/h10-11,14,23H,4-9,12-13H2,1-3H3.
What are the key properties of 1-[5-[(cyclobutylmethylamino)methyl]-3-(1,1-difluoroethyl)-2-ethylphenyl]butan-1-one?
1-[5-[(cyclobutylmethylamino)methyl]-3-(1,1-difluoroethyl)-2-ethylphenyl]butan-1-one has a molecular weight of 337.45 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(cyclobutylmethylamino)methyl]-3-(1,1-difluoroethyl)-2-ethylphenyl]butan-1-one is sourced from PubChem (CID 172588988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).