1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid

C11H8ClF3N2O4 — CID 122064566

IUPAC1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H8ClF3N2O4/c12-7-2-8(16-3-5(4-16)10(18)19)9(17(20)21)1-6(7)11(13,14)15/h1-2,5H,3-4H2,(H,18,19)
InChIKeyYJEOVTXQGGCTPW-UHFFFAOYSA-N
MW324.64 g/mol
LogP2.79
Rot. Bonds3

About 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid

1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid (PubChem CID 122064566) has the molecular formula C11H8ClF3N2O4 and a molecular weight of 324.64 g/mol. Its IUPAC name is 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid
PubChem CID122064566
Molecular FormulaC11H8ClF3N2O4
Molecular Weight324.64 g/mol
Exact Mass324.01
IUPAC Name1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H8ClF3N2O4/c12-7-2-8(16-3-5(4-16)10(18)19)9(17(20)21)1-6(7)11(13,14)15/h1-2,5H,3-4H2,(H,18,19)
InChIKeyYJEOVTXQGGCTPW-UHFFFAOYSA-N
XLogP2.79
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.64
LogP ≤ 52.79
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

1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 133285407
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
CID 3986576
4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 52864203
1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid
CID 66086940
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55370215
7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 133293327
5-amino-1-[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]imidazole-4-carboxamide
CID 100758338
1-[[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidin-2-one
CID 133326280
1-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 155962557
1-(5-amino-2-nitrophenyl)azetidine-3-carboxylic acid
CID 122064571
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
CID 115555361

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid (CID 122064566) is 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid is O=C(O)C1CN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid?
The InChIKey is YJEOVTXQGGCTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2O4/c12-7-2-8(16-3-5(4-16)10(18)19)9(17(20)21)1-6(7)11(13,14)15/h1-2,5H,3-4H2,(H,18,19).
What are the key properties of 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid?
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid has a molecular weight of 324.64 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 122064566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).