1-[6-amino-2,4-difluoro-3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]ethanone

C13H16F2N2O2 — CID 164916725

IUPAC1-[6-amino-2,4-difluoro-3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]ethanone
SMILESCO[C@H]1CCN(c2c(F)cc(N)c(C(C)=O)c2F)C1
InChIInChI=1S/C13H16F2N2O2/c1-7(18)11-10(16)5-9(14)13(12(11)15)17-4-3-8(6-17)19-2/h5,8H,3-4,6,16H2,1-2H3/t8-/m0/s1
InChIKeyAJQSPFKIAIPSJL-QMMMGPOBSA-N
MW270.28 g/mol
LogP1.97
Rot. Bonds3

About 1-[6-amino-2,4-difluoro-3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]ethanone

1-[6-amino-2,4-difluoro-3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]ethanone (PubChem CID 164916725) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 1-[6-amino-2,4-difluoro-3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[6-amino-2,4-difluoro-3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]ethanone
PubChem CID164916725
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name1-[6-amino-2,4-difluoro-3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]ethanone
SMILESCO[C@H]1CCN(c2c(F)cc(N)c(C(C)=O)c2F)C1
InChIInChI=1S/C13H16F2N2O2/c1-7(18)11-10(16)5-9(14)13(12(11)15)17-4-3-8(6-17)19-2/h5,8H,3-4,6,16H2,1-2H3/t8-/m0/s1
InChIKeyAJQSPFKIAIPSJL-QMMMGPOBSA-N
XLogP1.97
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid
CID 103537163
3,5-difluoro-4-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide
CID 103533656
[(3R)-1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]methyl acetate
CID 175880053
2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzamide
CID 102964173
3-fluoro-4-(3-methoxypyrrolidin-1-yl)aniline
CID 103530518
methyl 2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzoate
CID 102964172
2,3,5,6-tetrafluoro-4-(3-methoxypyrrolidin-1-yl)pyridine
CID 103536626
3,4-difluoro-2-(4-methoxypiperidin-1-yl)aniline
CID 55085974
[3,5-difluoro-4-(3-methoxypiperidin-1-yl)phenyl]methanol
CID 102960143
3-amino-4-(3-methoxypyrrolidin-1-yl)benzamide
CID 103530522
ethyl 3-fluoro-4-(3-methoxypyrrolidin-1-yl)benzoate
CID 146335739
1-[5-(3-methoxypyrrolidin-1-yl)furan-2-yl]ethanone
CID 103534376

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-2,4-difluoro-3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[6-amino-2,4-difluoro-3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]ethanone (CID 164916725) is 1-[6-amino-2,4-difluoro-3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[6-amino-2,4-difluoro-3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[6-amino-2,4-difluoro-3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]ethanone is CO[C@H]1CCN(c2c(F)cc(N)c(C(C)=O)c2F)C1.
What is the InChIKey of 1-[6-amino-2,4-difluoro-3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]ethanone?
The InChIKey is AJQSPFKIAIPSJL-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-7(18)11-10(16)5-9(14)13(12(11)15)17-4-3-8(6-17)19-2/h5,8H,3-4,6,16H2,1-2H3/t8-/m0/s1.
What are the key properties of 1-[6-amino-2,4-difluoro-3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]ethanone?
1-[6-amino-2,4-difluoro-3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]ethanone has a molecular weight of 270.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-2,4-difluoro-3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]ethanone is sourced from PubChem (CID 164916725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).