CID 88688505

C14H8ClF3N2NaO4 — CID 88688505

IUPAC—
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1C=NO.[Na]
InChIInChI=1S/C14H8ClF3N2O4.Na/c15-11-6-9(14(16,17)18)1-4-13(11)24-10-2-3-12(20(22)23)8(5-10)7-19-21;/h1-7,21H;
InChIKeyXHRPKIHDFBSEEX-UHFFFAOYSA-N
MW383.67 g/mol
LogP4.49
Rot. Bonds4

About CID 88688505

CID 88688505 (PubChem CID 88688505) has the molecular formula C14H8ClF3N2NaO4 and a molecular weight of 383.67 g/mol.

Molecular Properties

Compound NameCID 88688505
PubChem CID88688505
Molecular FormulaC14H8ClF3N2NaO4
Molecular Weight383.67 g/mol
Exact Mass383.00
IUPAC Name—
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1C=NO.[Na]
InChIInChI=1S/C14H8ClF3N2O4.Na/c15-11-6-9(14(16,17)18)1-4-13(11)24-10-2-3-12(20(22)23)8(5-10)7-19-21;/h1-7,21H;
InChIKeyXHRPKIHDFBSEEX-UHFFFAOYSA-N
XLogP4.49
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.67
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-N-phenylmethanimine
CID 154395079
(NZ)-N-[[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]hydroxylamine
CID 88726783
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-sulfonylbenzamide;methane
CID 87670678
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol
CID 88740449
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarbothioamide;hydrochloride
CID 134122420
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate
CID 12893309
CID 151683093
CID 151683093
N-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine
CID 173070868
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256

Frequently Asked Questions

What is the IUPAC name of CID 88688505?
The IUPAC name of CID 88688505 (CID 88688505) is not available.
What is the SMILES notation for CID 88688505?
The canonical SMILES for CID 88688505 is O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1C=NO.[Na].
What is the InChIKey of CID 88688505?
The InChIKey is XHRPKIHDFBSEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2O4.Na/c15-11-6-9(14(16,17)18)1-4-13(11)24-10-2-3-12(20(22)23)8(5-10)7-19-21;/h1-7,21H;.
What are the key properties of CID 88688505?
CID 88688505 has a molecular weight of 383.67 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88688505 is sourced from PubChem (CID 88688505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).