1-[3-(difluoromethyl)-2-ethyl-5-(propylaminomethyl)phenyl]propan-1-one

C16H23F2NO — CID 172589183

IUPAC1-[3-(difluoromethyl)-2-ethyl-5-(propylaminomethyl)phenyl]propan-1-one
SMILESCCCNCc1cc(C(=O)CC)c(CC)c(C(F)F)c1
InChIInChI=1S/C16H23F2NO/c1-4-7-19-10-11-8-13(15(20)6-3)12(5-2)14(9-11)16(17)18/h8-9,16,19H,4-7,10H2,1-3H3
InChIKeyJKWKIVDUSXSMHD-UHFFFAOYSA-N
MW283.36 g/mol
LogP4.28
Rot. Bonds8

About 1-[3-(difluoromethyl)-2-ethyl-5-(propylaminomethyl)phenyl]propan-1-one

1-[3-(difluoromethyl)-2-ethyl-5-(propylaminomethyl)phenyl]propan-1-one (PubChem CID 172589183) has the molecular formula C16H23F2NO and a molecular weight of 283.36 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-2-ethyl-5-(propylaminomethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-2-ethyl-5-(propylaminomethyl)phenyl]propan-1-one
PubChem CID172589183
Molecular FormulaC16H23F2NO
Molecular Weight283.36 g/mol
Exact Mass283.17
IUPAC Name1-[3-(difluoromethyl)-2-ethyl-5-(propylaminomethyl)phenyl]propan-1-one
SMILESCCCNCc1cc(C(=O)CC)c(CC)c(C(F)F)c1
InChIInChI=1S/C16H23F2NO/c1-4-7-19-10-11-8-13(15(20)6-3)12(5-2)14(9-11)16(17)18/h8-9,16,19H,4-7,10H2,1-3H3
InChIKeyJKWKIVDUSXSMHD-UHFFFAOYSA-N
XLogP4.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[(cyclobutylmethylamino)methyl]-2-ethyl-3-fluorophenyl]propan-1-one
CID 172589028
1-[3-(difluoromethyl)-2-ethyl-5-methylphenyl]ethanone
CID 131626151
3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]butan-2-ol
CID 107742468
1-[5-[(1-cyclobutylethylamino)methyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one
CID 172589008
5-(propylaminomethyl)benzene-1,2,3-triol
CID 160666536
1-[3-(difluoromethyl)-2-fluorophenyl]propan-1-one
CID 126971228
3-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-2-methylpropanamide
CID 43311867
2-[2-ethoxy-4-(propylaminomethyl)phenoxy]-N-methylpropanamide
CID 43278181
N-[(4-ethylphenyl)methyl]propan-1-amine
CID 4716655
N-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine
CID 79891944
methyl 2-[4-(propylaminomethyl)phenyl]propanoate
CID 143449140
2-[4-(propylaminomethyl)phenyl]acetic acid
CID 103235096

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-2-ethyl-5-(propylaminomethyl)phenyl]propan-1-one?
The IUPAC name of 1-[3-(difluoromethyl)-2-ethyl-5-(propylaminomethyl)phenyl]propan-1-one (CID 172589183) is 1-[3-(difluoromethyl)-2-ethyl-5-(propylaminomethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-(difluoromethyl)-2-ethyl-5-(propylaminomethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[3-(difluoromethyl)-2-ethyl-5-(propylaminomethyl)phenyl]propan-1-one is CCCNCc1cc(C(=O)CC)c(CC)c(C(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethyl)-2-ethyl-5-(propylaminomethyl)phenyl]propan-1-one?
The InChIKey is JKWKIVDUSXSMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO/c1-4-7-19-10-11-8-13(15(20)6-3)12(5-2)14(9-11)16(17)18/h8-9,16,19H,4-7,10H2,1-3H3.
What are the key properties of 1-[3-(difluoromethyl)-2-ethyl-5-(propylaminomethyl)phenyl]propan-1-one?
1-[3-(difluoromethyl)-2-ethyl-5-(propylaminomethyl)phenyl]propan-1-one has a molecular weight of 283.36 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-2-ethyl-5-(propylaminomethyl)phenyl]propan-1-one is sourced from PubChem (CID 172589183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).