4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid

C10H8F3NO5 — CID 63073804

IUPAC4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid
SMILESO=C(O)CC(Oc1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C10H8F3NO5/c11-10(12,13)8(5-9(15)16)19-7-3-1-2-6(4-7)14(17)18/h1-4,8H,5H2,(H,15,16)
InChIKeyMUYIFAKWXLSVCY-UHFFFAOYSA-N
MW279.17 g/mol
LogP2.38
Rot. Bonds5

About 4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid

4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid (PubChem CID 63073804) has the molecular formula C10H8F3NO5 and a molecular weight of 279.17 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid
PubChem CID63073804
Molecular FormulaC10H8F3NO5
Molecular Weight279.17 g/mol
Exact Mass279.04
IUPAC Name4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid
SMILESO=C(O)CC(Oc1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C10H8F3NO5/c11-10(12,13)8(5-9(15)16)19-7-3-1-2-6(4-7)14(17)18/h1-4,8H,5H2,(H,15,16)
InChIKeyMUYIFAKWXLSVCY-UHFFFAOYSA-N
XLogP2.38
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 52.38
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

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CID 107718912
2-chloro-2-(3-nitrophenoxy)acetic acid
CID 87465859
4-(3-nitrophenoxy)pentan-2-one
CID 64698549
(2S)-2-(3-nitrophenoxy)propanamide
CID 7865254
4-[2-(3-nitrophenoxy)ethoxy]benzoic acid
CID 20991529
1-(difluoromethylsulfanyloxy)-3-nitrobenzene
CID 122380580
1-chloro-2-[4,4,4-trifluoro-1-(3-nitrophenoxy)butyl]benzene
CID 151737507
1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]peroxy-3-nitrobenzene
CID 170557883
CID 174652419
CID 174652419
bis(3-nitrophenyl) hexanedioate
CID 139641795
(3-nitrophenyl) N-ethylcarbamate
CID 57143264
2-methyl-3-(3-nitrophenoxy)propan-1-ol
CID 115870764

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid (CID 63073804) is 4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid is O=C(O)CC(Oc1cccc([N+](=O)[O-])c1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid?
The InChIKey is MUYIFAKWXLSVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO5/c11-10(12,13)8(5-9(15)16)19-7-3-1-2-6(4-7)14(17)18/h1-4,8H,5H2,(H,15,16).
What are the key properties of 4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid?
4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid has a molecular weight of 279.17 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid is sourced from PubChem (CID 63073804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).