5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine

C16H14ClF3N2O5 — CID 12960256

IUPAC5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
SMILESCNC.O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H7ClF3NO5.C2H7N/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21;1-3-2/h1-6H,(H,20,21);3H,1-2H3
InChIKeyRLVRJXCRXLEOLD-UHFFFAOYSA-N
MW406.74 g/mol
LogP4.59
Rot. Bonds4

About 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine

5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine (PubChem CID 12960256) has the molecular formula C16H14ClF3N2O5 and a molecular weight of 406.74 g/mol. Its IUPAC name is 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine.

Molecular Properties

Compound Name5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
PubChem CID12960256
Molecular FormulaC16H14ClF3N2O5
Molecular Weight406.74 g/mol
Exact Mass406.05
IUPAC Name5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
SMILESCNC.O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H7ClF3NO5.C2H7N/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21;1-3-2/h1-6H,(H,20,21);3H,1-2H3
InChIKeyRLVRJXCRXLEOLD-UHFFFAOYSA-N
XLogP4.59
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.74
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine
CID 12960259
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;4-hydroxy-3,5-diiodobenzonitrile
CID 70135487
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
3-methylbut-2-en-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 20665939
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid
CID 70506068
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-sulfonylbenzamide;methane
CID 87670678
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-pyrrolidin-1-ylsulfonylbenzamide
CID 154200630
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarbothioamide;hydrochloride
CID 134122420
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate
CID 12893309
5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride
CID 86739293

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine?
The IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine (CID 12960256) is 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine.
What is the SMILES notation for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine?
The canonical SMILES for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine is CNC.O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine?
The InChIKey is RLVRJXCRXLEOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3NO5.C2H7N/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21;1-3-2/h1-6H,(H,20,21);3H,1-2H3.
What are the key properties of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine?
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine has a molecular weight of 406.74 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine is sourced from PubChem (CID 12960256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).