N-tert-butyl-2-nitro-5-[4-(trifluoromethyl)phenoxy]aniline;dihydroxy(oxo)phosphanium

C17H19F3N2O6P+ — CID 70464751

IUPACN-tert-butyl-2-nitro-5-[4-(trifluoromethyl)phenoxy]aniline;dihydroxy(oxo)phosphanium
SMILESCC(C)(C)Nc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-].O=[P+](O)O
InChIInChI=1S/C17H17F3N2O3.HO3P/c1-16(2,3)21-14-10-13(8-9-15(14)22(23)24)25-12-6-4-11(5-7-12)17(18,19)20;1-4(2)3/h4-10,21H,1-3H3;(H-,1,2,3)/p+1
InChIKeyCRQDHKLDUVDOJR-UHFFFAOYSA-O
MW435.32 g/mol
LogP5.24
Rot. Bonds4

About N-tert-butyl-2-nitro-5-[4-(trifluoromethyl)phenoxy]aniline;dihydroxy(oxo)phosphanium

N-tert-butyl-2-nitro-5-[4-(trifluoromethyl)phenoxy]aniline;dihydroxy(oxo)phosphanium (PubChem CID 70464751) has the molecular formula C17H19F3N2O6P+ and a molecular weight of 435.32 g/mol. Its IUPAC name is N-tert-butyl-2-nitro-5-[4-(trifluoromethyl)phenoxy]aniline;dihydroxy(oxo)phosphanium.

Molecular Properties

Compound NameN-tert-butyl-2-nitro-5-[4-(trifluoromethyl)phenoxy]aniline;dihydroxy(oxo)phosphanium
PubChem CID70464751
Molecular FormulaC17H19F3N2O6P+
Molecular Weight435.32 g/mol
Exact Mass435.09
IUPAC NameN-tert-butyl-2-nitro-5-[4-(trifluoromethyl)phenoxy]aniline;dihydroxy(oxo)phosphanium
SMILESCC(C)(C)Nc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-].O=[P+](O)O
InChIInChI=1S/C17H17F3N2O3.HO3P/c1-16(2,3)21-14-10-13(8-9-15(14)22(23)24)25-12-6-4-11(5-7-12)17(18,19)20;1-4(2)3/h4-10,21H,1-3H3;(H-,1,2,3)/p+1
InChIKeyCRQDHKLDUVDOJR-UHFFFAOYSA-O
XLogP5.24
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 55.24
H-Bond Donors ≤ 53
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-5-(4-chlorophenoxy)-2-nitroaniline;dihydroxy(oxo)phosphanium
CID 70464981
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
butane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid
CID 88729030
3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid
CID 70372407
(NZ)-N-[[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]hydroxylamine
CID 88726783
N-(2-methylprop-2-enyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 126694851
methyl 6-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]-3,6-dioxohexanoate
CID 70451793
1-nitro-2-phenylmethoxy-4-[4-(trifluoromethyl)phenoxy]benzene
CID 142715940
2-N-(5-methoxy-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine
CID 118101516
5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70521490
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-methoxypropyl)-2-nitroaniline
CID 139807741
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid
CID 70372413

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-nitro-5-[4-(trifluoromethyl)phenoxy]aniline;dihydroxy(oxo)phosphanium?
The IUPAC name of N-tert-butyl-2-nitro-5-[4-(trifluoromethyl)phenoxy]aniline;dihydroxy(oxo)phosphanium (CID 70464751) is N-tert-butyl-2-nitro-5-[4-(trifluoromethyl)phenoxy]aniline;dihydroxy(oxo)phosphanium.
What is the SMILES notation for N-tert-butyl-2-nitro-5-[4-(trifluoromethyl)phenoxy]aniline;dihydroxy(oxo)phosphanium?
The canonical SMILES for N-tert-butyl-2-nitro-5-[4-(trifluoromethyl)phenoxy]aniline;dihydroxy(oxo)phosphanium is CC(C)(C)Nc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-].O=[P+](O)O.
What is the InChIKey of N-tert-butyl-2-nitro-5-[4-(trifluoromethyl)phenoxy]aniline;dihydroxy(oxo)phosphanium?
The InChIKey is CRQDHKLDUVDOJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17F3N2O3.HO3P/c1-16(2,3)21-14-10-13(8-9-15(14)22(23)24)25-12-6-4-11(5-7-12)17(18,19)20;1-4(2)3/h4-10,21H,1-3H3;(H-,1,2,3)/p+1.
What are the key properties of N-tert-butyl-2-nitro-5-[4-(trifluoromethyl)phenoxy]aniline;dihydroxy(oxo)phosphanium?
N-tert-butyl-2-nitro-5-[4-(trifluoromethyl)phenoxy]aniline;dihydroxy(oxo)phosphanium has a molecular weight of 435.32 g/mol, XLogP of 5.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-nitro-5-[4-(trifluoromethyl)phenoxy]aniline;dihydroxy(oxo)phosphanium is sourced from PubChem (CID 70464751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).