4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid

C18H16ClF3N2O5 — CID 70372413

IUPAC4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid
SMILESCC(CCNc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C18H16ClF3N2O5/c1-10(17(25)26)6-7-23-14-9-12(3-4-15(14)24(27)28)29-16-5-2-11(8-13(16)19)18(20,21)22/h2-5,8-10,23H,6-7H2,1H3,(H,25,26)
InChIKeyBTJLWWWCVPZEBA-UHFFFAOYSA-N
MW432.78 g/mol
LogP5.58
Rot. Bonds8

About 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid

4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid (PubChem CID 70372413) has the molecular formula C18H16ClF3N2O5 and a molecular weight of 432.78 g/mol. Its IUPAC name is 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid
PubChem CID70372413
Molecular FormulaC18H16ClF3N2O5
Molecular Weight432.78 g/mol
Exact Mass432.07
IUPAC Name4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid
SMILESCC(CCNc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C18H16ClF3N2O5/c1-10(17(25)26)6-7-23-14-9-12(3-4-15(14)24(27)28)29-16-5-2-11(8-13(16)19)18(20,21)22/h2-5,8-10,23H,6-7H2,1H3,(H,25,26)
InChIKeyBTJLWWWCVPZEBA-UHFFFAOYSA-N
XLogP5.58
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.78
LogP ≤ 55.58
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

5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-methoxypropyl)-2-nitroaniline
CID 139807741
3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid
CID 70372407
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxypropyl)-2-nitroaniline
CID 139807744
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-1-methoxyethoxy]acetic acid
CID 57116608
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
2-[2-[5-[2-chloro-4-[chloro(difluoro)methyl]phenoxy]-2-nitroanilino]ethoxy]acetic acid
CID 57244877
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide
CID 54009631
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
1-butyl-2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]hydrazine
CID 12851507
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[1-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]-2-nitroaniline
CID 70443253

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid?
The IUPAC name of 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid (CID 70372413) is 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid?
The canonical SMILES for 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid is CC(CCNc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid?
The InChIKey is BTJLWWWCVPZEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O5/c1-10(17(25)26)6-7-23-14-9-12(3-4-15(14)24(27)28)29-16-5-2-11(8-13(16)19)18(20,21)22/h2-5,8-10,23H,6-7H2,1H3,(H,25,26).
What are the key properties of 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid?
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid has a molecular weight of 432.78 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid is sourced from PubChem (CID 70372413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).