N-[2-fluoro-5-(trifluoromethyl)anilino]-N-[4-(4-nitro-3-phenylmethoxyphenoxy)phenyl]formamide

C27H19F4N3O5 — CID 87821387

IUPACN-[2-fluoro-5-(trifluoromethyl)anilino]-N-[4-(4-nitro-3-phenylmethoxyphenoxy)phenyl]formamide
SMILESO=CN(Nc1cc(C(F)(F)F)ccc1F)c1ccc(Oc2ccc([N+](=O)[O-])c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C27H19F4N3O5/c28-23-12-6-19(27(29,30)31)14-24(23)32-33(17-35)20-7-9-21(10-8-20)39-22-11-13-25(34(36)37)26(15-22)38-16-18-4-2-1-3-5-18/h1-15,17,32H,16H2
InChIKeyUIBSKHTYNGDVNP-UHFFFAOYSA-N
MW541.46 g/mol
LogP7.11
Rot. Bonds10

About N-[2-fluoro-5-(trifluoromethyl)anilino]-N-[4-(4-nitro-3-phenylmethoxyphenoxy)phenyl]formamide

N-[2-fluoro-5-(trifluoromethyl)anilino]-N-[4-(4-nitro-3-phenylmethoxyphenoxy)phenyl]formamide (PubChem CID 87821387) has the molecular formula C27H19F4N3O5 and a molecular weight of 541.46 g/mol. Its IUPAC name is N-[2-fluoro-5-(trifluoromethyl)anilino]-N-[4-(4-nitro-3-phenylmethoxyphenoxy)phenyl]formamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(trifluoromethyl)anilino]-N-[4-(4-nitro-3-phenylmethoxyphenoxy)phenyl]formamide
PubChem CID87821387
Molecular FormulaC27H19F4N3O5
Molecular Weight541.46 g/mol
Exact Mass541.13
IUPAC NameN-[2-fluoro-5-(trifluoromethyl)anilino]-N-[4-(4-nitro-3-phenylmethoxyphenoxy)phenyl]formamide
SMILESO=CN(Nc1cc(C(F)(F)F)ccc1F)c1ccc(Oc2ccc([N+](=O)[O-])c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C27H19F4N3O5/c28-23-12-6-19(27(29,30)31)14-24(23)32-33(17-35)20-7-9-21(10-8-20)39-22-11-13-25(34(36)37)26(15-22)38-16-18-4-2-1-3-5-18/h1-15,17,32H,16H2
InChIKeyUIBSKHTYNGDVNP-UHFFFAOYSA-N
XLogP7.11
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.46
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

1-nitro-2-phenylmethoxy-4-[4-(trifluoromethyl)phenoxy]benzene
CID 142715940
1-nitro-2-phenylmethoxy-4-(trifluoromethyl)benzene
CID 15054011
1-nitro-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 18551352
1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene
CID 88829100
1-[4-chloro-2-(4-nitro-3-phenylmethoxyphenoxy)phenyl]-N-methylmethanamine
CID 69465636
N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline
CID 126117622
CID 68839040
CID 68839040
(4-nitro-3-phenylmethoxyphenyl) benzenecarboperoxoate
CID 150277979
2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid
CID 19932402
benzyl 4-[[7-(4-nitro-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate
CID 22979039
1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-phenoxyphenyl)methanimine
CID 126217266
2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetate
CID 19932401

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(trifluoromethyl)anilino]-N-[4-(4-nitro-3-phenylmethoxyphenoxy)phenyl]formamide?
The IUPAC name of N-[2-fluoro-5-(trifluoromethyl)anilino]-N-[4-(4-nitro-3-phenylmethoxyphenoxy)phenyl]formamide (CID 87821387) is N-[2-fluoro-5-(trifluoromethyl)anilino]-N-[4-(4-nitro-3-phenylmethoxyphenoxy)phenyl]formamide.
What is the SMILES notation for N-[2-fluoro-5-(trifluoromethyl)anilino]-N-[4-(4-nitro-3-phenylmethoxyphenoxy)phenyl]formamide?
The canonical SMILES for N-[2-fluoro-5-(trifluoromethyl)anilino]-N-[4-(4-nitro-3-phenylmethoxyphenoxy)phenyl]formamide is O=CN(Nc1cc(C(F)(F)F)ccc1F)c1ccc(Oc2ccc([N+](=O)[O-])c(OCc3ccccc3)c2)cc1.
What is the InChIKey of N-[2-fluoro-5-(trifluoromethyl)anilino]-N-[4-(4-nitro-3-phenylmethoxyphenoxy)phenyl]formamide?
The InChIKey is UIBSKHTYNGDVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4N3O5/c28-23-12-6-19(27(29,30)31)14-24(23)32-33(17-35)20-7-9-21(10-8-20)39-22-11-13-25(34(36)37)26(15-22)38-16-18-4-2-1-3-5-18/h1-15,17,32H,16H2.
What are the key properties of N-[2-fluoro-5-(trifluoromethyl)anilino]-N-[4-(4-nitro-3-phenylmethoxyphenoxy)phenyl]formamide?
N-[2-fluoro-5-(trifluoromethyl)anilino]-N-[4-(4-nitro-3-phenylmethoxyphenoxy)phenyl]formamide has a molecular weight of 541.46 g/mol, XLogP of 7.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(trifluoromethyl)anilino]-N-[4-(4-nitro-3-phenylmethoxyphenoxy)phenyl]formamide is sourced from PubChem (CID 87821387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).