1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one

C10H7ClF3NO3 — CID 153206867

IUPAC1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H7ClF3NO3/c11-8-2-1-6(15(17)18)5-7(8)9(16)3-4-10(12,13)14/h1-2,5H,3-4H2
InChIKeyHAGZLJZJTZRZCB-UHFFFAOYSA-N
MW281.62 g/mol
LogP3.77
Rot. Bonds4

About 1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one

1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one (PubChem CID 153206867) has the molecular formula C10H7ClF3NO3 and a molecular weight of 281.62 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one
PubChem CID153206867
Molecular FormulaC10H7ClF3NO3
Molecular Weight281.62 g/mol
Exact Mass281.01
IUPAC Name1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H7ClF3NO3/c11-8-2-1-6(15(17)18)5-7(8)9(16)3-4-10(12,13)14/h1-2,5H,3-4H2
InChIKeyHAGZLJZJTZRZCB-UHFFFAOYSA-N
XLogP3.77
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.62
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 55175918
CID 161054765
CID 161054765
1-chloro-4-nitro-2-(4,4,4-trifluorobutoxy)benzene
CID 115519762
2-chloro-N-(4-fluorophenyl)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 122618117
1-(2-chloro-5-nitrophenyl)-2-(3-chlorophenyl)ethanone
CID 148638353
1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene
CID 82956634
1-(2-chloro-5-nitrophenyl)prop-2-en-1-one
CID 157321447
2-chloro-5-nitro-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534376
N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655175
2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide
CID 2668692

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one (CID 153206867) is 1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one?
The InChIKey is HAGZLJZJTZRZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO3/c11-8-2-1-6(15(17)18)5-7(8)9(16)3-4-10(12,13)14/h1-2,5H,3-4H2.
What are the key properties of 1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one?
1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one has a molecular weight of 281.62 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 153206867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).