1-[5-amino-2-(difluoromethoxy)phenyl]-3-chloropropan-1-one

C10H10ClF2NO2 — CID 118824570

IUPAC1-[5-amino-2-(difluoromethoxy)phenyl]-3-chloropropan-1-one
SMILESNc1ccc(OC(F)F)c(C(=O)CCCl)c1
InChIInChI=1S/C10H10ClF2NO2/c11-4-3-8(15)7-5-6(14)1-2-9(7)16-10(12)13/h1-2,5,10H,3-4,14H2
InChIKeyAHABHVFUUYBKDB-UHFFFAOYSA-N
MW249.64 g/mol
LogP2.68
Rot. Bonds5

About 1-[5-amino-2-(difluoromethoxy)phenyl]-3-chloropropan-1-one

1-[5-amino-2-(difluoromethoxy)phenyl]-3-chloropropan-1-one (PubChem CID 118824570) has the molecular formula C10H10ClF2NO2 and a molecular weight of 249.64 g/mol. Its IUPAC name is 1-[5-amino-2-(difluoromethoxy)phenyl]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[5-amino-2-(difluoromethoxy)phenyl]-3-chloropropan-1-one
PubChem CID118824570
Molecular FormulaC10H10ClF2NO2
Molecular Weight249.64 g/mol
Exact Mass249.04
IUPAC Name1-[5-amino-2-(difluoromethoxy)phenyl]-3-chloropropan-1-one
SMILESNc1ccc(OC(F)F)c(C(=O)CCCl)c1
InChIInChI=1S/C10H10ClF2NO2/c11-4-3-8(15)7-5-6(14)1-2-9(7)16-10(12)13/h1-2,5,10H,3-4,14H2
InChIKeyAHABHVFUUYBKDB-UHFFFAOYSA-N
XLogP2.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.64
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(difluoromethoxy)benzoic acid;hydrochloride
CID 50988657
3-chloro-1-[2-(difluoromethoxy)phenyl]propan-1-one
CID 175668326
1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one
CID 118818913
1-(4-amino-2-iodophenyl)-3-chloropropan-1-one
CID 118824541
(3S)-3-amino-3-[5-amino-2-(difluoromethoxy)phenyl]propanoic acid
CID 97035652
5-amino-2-(difluoromethoxy)benzaldehyde
CID 143711565
1-(5-amino-2-propan-2-yloxyphenyl)ethanone
CID 70224609
1-(6-amino-1-benzothiophen-3-yl)-3-chloropropan-1-one
CID 67083384
1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030
4,5-diamino-2-(difluoromethoxy)benzoic acid
CID 67232291
4-(difluoromethoxy)-3-(methylsulfonylmethyl)aniline;ethane
CID 145425755
3-(3-chloropropanoyl)-4-methoxybenzoic acid
CID 82052284

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(difluoromethoxy)phenyl]-3-chloropropan-1-one?
The IUPAC name of 1-[5-amino-2-(difluoromethoxy)phenyl]-3-chloropropan-1-one (CID 118824570) is 1-[5-amino-2-(difluoromethoxy)phenyl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[5-amino-2-(difluoromethoxy)phenyl]-3-chloropropan-1-one?
The canonical SMILES for 1-[5-amino-2-(difluoromethoxy)phenyl]-3-chloropropan-1-one is Nc1ccc(OC(F)F)c(C(=O)CCCl)c1.
What is the InChIKey of 1-[5-amino-2-(difluoromethoxy)phenyl]-3-chloropropan-1-one?
The InChIKey is AHABHVFUUYBKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF2NO2/c11-4-3-8(15)7-5-6(14)1-2-9(7)16-10(12)13/h1-2,5,10H,3-4,14H2.
What are the key properties of 1-[5-amino-2-(difluoromethoxy)phenyl]-3-chloropropan-1-one?
1-[5-amino-2-(difluoromethoxy)phenyl]-3-chloropropan-1-one has a molecular weight of 249.64 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(difluoromethoxy)phenyl]-3-chloropropan-1-one is sourced from PubChem (CID 118824570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).