1-(3-amino-2-methylphenyl)-2-(3,4-difluorophenyl)ethanone

C15H13F2NO — CID 116604431

IUPAC1-(3-amino-2-methylphenyl)-2-(3,4-difluorophenyl)ethanone
SMILESCc1c(N)cccc1C(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H13F2NO/c1-9-11(3-2-4-14(9)18)15(19)8-10-5-6-12(16)13(17)7-10/h2-7H,8,18H2,1H3
InChIKeyMLRSCJFBTDEUJR-UHFFFAOYSA-N
MW261.27 g/mol
LogP3.28
Rot. Bonds3

About 1-(3-amino-2-methylphenyl)-2-(3,4-difluorophenyl)ethanone

1-(3-amino-2-methylphenyl)-2-(3,4-difluorophenyl)ethanone (PubChem CID 116604431) has the molecular formula C15H13F2NO and a molecular weight of 261.27 g/mol. Its IUPAC name is 1-(3-amino-2-methylphenyl)-2-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-(3-amino-2-methylphenyl)-2-(3,4-difluorophenyl)ethanone
PubChem CID116604431
Molecular FormulaC15H13F2NO
Molecular Weight261.27 g/mol
Exact Mass261.10
IUPAC Name1-(3-amino-2-methylphenyl)-2-(3,4-difluorophenyl)ethanone
SMILESCc1c(N)cccc1C(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H13F2NO/c1-9-11(3-2-4-14(9)18)15(19)8-10-5-6-12(16)13(17)7-10/h2-7H,8,18H2,1H3
InChIKeyMLRSCJFBTDEUJR-UHFFFAOYSA-N
XLogP3.28
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-2-methylphenyl)-2-(3,4-dimethylphenyl)ethanone
CID 116604407
1-(2-bromo-3-methylphenyl)-2-(3,4-difluorophenyl)ethanone
CID 114023890
1-(3-amino-2-methylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116604463
1-(3-amino-2-methylphenyl)-2-(5-bromo-3-pyridinyl)ethanone
CID 116604481
1-(2,5-dibromo-4-methylphenyl)-2-(3,4-difluorophenyl)ethanone
CID 81472993
1-(5-amino-1-methylpyrazol-4-yl)-2-(3,4-difluorophenyl)ethanone
CID 82919912
2-(3,4-difluorophenyl)-1-(2-propan-2-yloxyphenyl)ethanone
CID 115788644
(3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate
CID 103040739
2-(4-chloro-3-fluorophenyl)-1-(2-fluoro-3-methylphenyl)ethanone
CID 114012654
1-(3-amino-2-fluorophenyl)-2-(4-fluorophenyl)ethanone
CID 148613451
1-(3-amino-2-methylphenyl)-2-methoxyethanone
CID 116604310
1-(3-amino-2-methylphenyl)-3-phenylpropan-1-one
CID 116604350

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-methylphenyl)-2-(3,4-difluorophenyl)ethanone?
The IUPAC name of 1-(3-amino-2-methylphenyl)-2-(3,4-difluorophenyl)ethanone (CID 116604431) is 1-(3-amino-2-methylphenyl)-2-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 1-(3-amino-2-methylphenyl)-2-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 1-(3-amino-2-methylphenyl)-2-(3,4-difluorophenyl)ethanone is Cc1c(N)cccc1C(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3-amino-2-methylphenyl)-2-(3,4-difluorophenyl)ethanone?
The InChIKey is MLRSCJFBTDEUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO/c1-9-11(3-2-4-14(9)18)15(19)8-10-5-6-12(16)13(17)7-10/h2-7H,8,18H2,1H3.
What are the key properties of 1-(3-amino-2-methylphenyl)-2-(3,4-difluorophenyl)ethanone?
1-(3-amino-2-methylphenyl)-2-(3,4-difluorophenyl)ethanone has a molecular weight of 261.27 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-methylphenyl)-2-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 116604431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).