3-(2-chloro-6-nitrophenoxy)-4,4,4-trifluorobutanoic acid

C10H7ClF3NO5 — CID 107718912

IUPAC3-(2-chloro-6-nitrophenoxy)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(Oc1c(Cl)cccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C10H7ClF3NO5/c11-5-2-1-3-6(15(18)19)9(5)20-7(4-8(16)17)10(12,13)14/h1-3,7H,4H2,(H,16,17)
InChIKeyQURRSZGZWQUDPY-UHFFFAOYSA-N
MW313.62 g/mol
LogP3.03
Rot. Bonds5

About 3-(2-chloro-6-nitrophenoxy)-4,4,4-trifluorobutanoic acid

3-(2-chloro-6-nitrophenoxy)-4,4,4-trifluorobutanoic acid (PubChem CID 107718912) has the molecular formula C10H7ClF3NO5 and a molecular weight of 313.62 g/mol. Its IUPAC name is 3-(2-chloro-6-nitrophenoxy)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(2-chloro-6-nitrophenoxy)-4,4,4-trifluorobutanoic acid
PubChem CID107718912
Molecular FormulaC10H7ClF3NO5
Molecular Weight313.62 g/mol
Exact Mass313.00
IUPAC Name3-(2-chloro-6-nitrophenoxy)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(Oc1c(Cl)cccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C10H7ClF3NO5/c11-5-2-1-3-6(15(18)19)9(5)20-7(4-8(16)17)10(12,13)14/h1-3,7H,4H2,(H,16,17)
InChIKeyQURRSZGZWQUDPY-UHFFFAOYSA-N
XLogP3.03
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.62
LogP ≤ 53.03
H-Bond Donors ≤ 51
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

4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid
CID 63073804
3-(4-bromo-2-nitrophenoxy)-4,4,4-trifluorobutanoic acid
CID 65429643
methyl 2-(2-chloro-6-nitrophenoxy)propanoate
CID 107716272
1-(2-chloro-6-nitrophenoxy)propan-2-one
CID 103764387
1-chloro-2-(chloromethoxy)-3-nitrobenzene
CID 107715606
2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid
CID 107718459
3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol
CID 103931748
1-(2-chloro-6-nitrophenoxy)-3-methylpentan-2-one
CID 103864101
3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 112576193
methyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate
CID 107718375
2-(2-chloro-6-nitrophenoxy)-1-(3-chlorophenyl)ethanone
CID 103764433
3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid
CID 103372373

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-nitrophenoxy)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(2-chloro-6-nitrophenoxy)-4,4,4-trifluorobutanoic acid (CID 107718912) is 3-(2-chloro-6-nitrophenoxy)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(2-chloro-6-nitrophenoxy)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(2-chloro-6-nitrophenoxy)-4,4,4-trifluorobutanoic acid is O=C(O)CC(Oc1c(Cl)cccc1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 3-(2-chloro-6-nitrophenoxy)-4,4,4-trifluorobutanoic acid?
The InChIKey is QURRSZGZWQUDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO5/c11-5-2-1-3-6(15(18)19)9(5)20-7(4-8(16)17)10(12,13)14/h1-3,7H,4H2,(H,16,17).
What are the key properties of 3-(2-chloro-6-nitrophenoxy)-4,4,4-trifluorobutanoic acid?
3-(2-chloro-6-nitrophenoxy)-4,4,4-trifluorobutanoic acid has a molecular weight of 313.62 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-nitrophenoxy)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 107718912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).