1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone

C14H7ClF3NO4 — CID 20519127

IUPAC1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C14H7ClF3NO4/c15-11-7-8(13(20)14(16,17)18)1-6-12(11)23-10-4-2-9(3-5-10)19(21)22/h1-7H
InChIKeyCHDZOGMUBZFEAD-UHFFFAOYSA-N
MW345.66 g/mol
LogP4.79
Rot. Bonds4

About 1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone

1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone (PubChem CID 20519127) has the molecular formula C14H7ClF3NO4 and a molecular weight of 345.66 g/mol. Its IUPAC name is 1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone
PubChem CID20519127
Molecular FormulaC14H7ClF3NO4
Molecular Weight345.66 g/mol
Exact Mass345.00
IUPAC Name1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C14H7ClF3NO4/c15-11-7-8(13(20)14(16,17)18)1-6-12(11)23-10-4-2-9(3-5-10)19(21)22/h1-7H
InChIKeyCHDZOGMUBZFEAD-UHFFFAOYSA-N
XLogP4.79
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.66
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid
CID 20519125
2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine
CID 86740268
3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride
CID 12505133
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
azepan-1-yl-[4-(2-chloro-4-nitrophenoxy)phenyl]methanone
CID 1313575
3-methoxy-4-(4-nitrophenoxy)benzoic acid
CID 61395589
1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 63991778
1-[3-chloro-4-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 63991975
1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81155419
2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid
CID 70626116
4-(2-iodo-4-nitrophenoxy)benzoic acid
CID 66092885
3-chloro-4-[(4-nitrophenoxy)methyl]benzoic acid
CID 102670198

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone (CID 20519127) is 1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone is O=C(c1ccc(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone?
The InChIKey is CHDZOGMUBZFEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3NO4/c15-11-7-8(13(20)14(16,17)18)1-6-12(11)23-10-4-2-9(3-5-10)19(21)22/h1-7H.
What are the key properties of 1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone?
1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone has a molecular weight of 345.66 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 20519127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).