N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline

C17H16ClF3N2O3 — CID 70464956

IUPACN-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
SMILESCC(C)(C)Nc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H16ClF3N2O3/c1-16(2,3)22-13-9-11(5-6-14(13)23(24)25)26-15-7-4-10(8-12(15)18)17(19,20)21/h4-9,22H,1-3H3
InChIKeySYDKOOOICWVKSL-UHFFFAOYSA-N
MW388.77 g/mol
LogP6.27
Rot. Bonds4

About N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline

N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline (PubChem CID 70464956) has the molecular formula C17H16ClF3N2O3 and a molecular weight of 388.77 g/mol. Its IUPAC name is N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline.

Molecular Properties

Compound NameN-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
PubChem CID70464956
Molecular FormulaC17H16ClF3N2O3
Molecular Weight388.77 g/mol
Exact Mass388.08
IUPAC NameN-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
SMILESCC(C)(C)Nc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H16ClF3N2O3/c1-16(2,3)22-13-9-11(5-6-14(13)23(24)25)26-15-7-4-10(8-12(15)18)17(19,20)21/h4-9,22H,1-3H3
InChIKeySYDKOOOICWVKSL-UHFFFAOYSA-N
XLogP6.27
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.77
LogP ≤ 56.27
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

3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid
CID 70372407
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-methoxypropyl)-2-nitroaniline
CID 139807741
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxypropyl)-2-nitroaniline
CID 139807744
1-butyl-2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]hydrazine
CID 12851507
N-tert-butyl-2-nitro-5-[4-(trifluoromethyl)phenoxy]aniline;dihydroxy(oxo)phosphanium
CID 70464751
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid
CID 70372413
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-hydroxy-N'-methylsulfonyl-2-nitrobenzenecarboximidamide
CID 154043596
butyl N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]carbamate
CID 5488605
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide
CID 54009631

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline?
The IUPAC name of N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline (CID 70464956) is N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline.
What is the SMILES notation for N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline?
The canonical SMILES for N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline is CC(C)(C)Nc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline?
The InChIKey is SYDKOOOICWVKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O3/c1-16(2,3)22-13-9-11(5-6-14(13)23(24)25)26-15-7-4-10(8-12(15)18)17(19,20)21/h4-9,22H,1-3H3.
What are the key properties of N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline?
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline has a molecular weight of 388.77 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline is sourced from PubChem (CID 70464956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).