5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine

C22H26ClF3N2O5 — CID 12960259

IUPAC5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine
SMILESCCCCCC(C)(C)N.O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H7ClF3NO5.C8H19N/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;1-4-5-6-7-8(2,3)9/h1-6H,(H,20,21);4-7,9H2,1-3H3
InChIKeyFMVBRQPWYOYKNF-UHFFFAOYSA-N
MW490.91 g/mol
LogP7.06
Rot. Bonds8

About 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine

5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine (PubChem CID 12960259) has the molecular formula C22H26ClF3N2O5 and a molecular weight of 490.91 g/mol. Its IUPAC name is 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine.

Molecular Properties

Compound Name5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine
PubChem CID12960259
Molecular FormulaC22H26ClF3N2O5
Molecular Weight490.91 g/mol
Exact Mass490.15
IUPAC Name5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine
SMILESCCCCCC(C)(C)N.O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H7ClF3NO5.C8H19N/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;1-4-5-6-7-8(2,3)9/h1-6H,(H,20,21);4-7,9H2,1-3H3
InChIKeyFMVBRQPWYOYKNF-UHFFFAOYSA-N
XLogP7.06
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.91
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19087524
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;4-hydroxy-3,5-diiodobenzonitrile
CID 70135487
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid
CID 70506068
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarbothioamide;hydrochloride
CID 134122420
butyl N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]carbamate
CID 5488605
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280
methyl N-butanoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarboximidate
CID 154173821
methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-propanoylbenzenecarboximidate
CID 15592972

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine?
The IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine (CID 12960259) is 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine.
What is the SMILES notation for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine?
The canonical SMILES for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine is CCCCCC(C)(C)N.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;2-methylheptan-2-amine?
The InChIKey is FMVBRQPWYOYKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3NO5.C8H19N/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;1-4-5-6-7-8(2,3)9/h1-6H,(H,20,21);4-7,9H2,1-3H3.
What are the key properties of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine?
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine has a molecular weight of 490.91 g/mol, XLogP of 7.06, 8 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;2-methylheptan-2-amine is sourced from PubChem (CID 12960259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).