3-chloro-5-nitro-2-[4-(trifluoromethyl)anilino]naphthalene-1,4-dione

C17H8ClF3N2O4 — CID 71561371

IUPAC3-chloro-5-nitro-2-[4-(trifluoromethyl)anilino]naphthalene-1,4-dione
SMILESO=C1C(Nc2ccc(C(F)(F)F)cc2)=C(Cl)C(=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C17H8ClF3N2O4/c18-13-14(22-9-6-4-8(5-7-9)17(19,20)21)15(24)10-2-1-3-11(23(26)27)12(10)16(13)25/h1-7,22H
InChIKeyFDCVNHANFVWHCF-UHFFFAOYSA-N
MW396.71 g/mol
LogP4.56
Rot. Bonds3

About 3-chloro-5-nitro-2-[4-(trifluoromethyl)anilino]naphthalene-1,4-dione

3-chloro-5-nitro-2-[4-(trifluoromethyl)anilino]naphthalene-1,4-dione (PubChem CID 71561371) has the molecular formula C17H8ClF3N2O4 and a molecular weight of 396.71 g/mol. Its IUPAC name is 3-chloro-5-nitro-2-[4-(trifluoromethyl)anilino]naphthalene-1,4-dione.

Molecular Properties

Compound Name3-chloro-5-nitro-2-[4-(trifluoromethyl)anilino]naphthalene-1,4-dione
PubChem CID71561371
Molecular FormulaC17H8ClF3N2O4
Molecular Weight396.71 g/mol
Exact Mass396.01
IUPAC Name3-chloro-5-nitro-2-[4-(trifluoromethyl)anilino]naphthalene-1,4-dione
SMILESO=C1C(Nc2ccc(C(F)(F)F)cc2)=C(Cl)C(=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C17H8ClF3N2O4/c18-13-14(22-9-6-4-8(5-7-9)17(19,20)21)15(24)10-2-1-3-11(23(26)27)12(10)16(13)25/h1-7,22H
InChIKeyFDCVNHANFVWHCF-UHFFFAOYSA-N
XLogP4.56
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.71
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', '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

2-chloro-1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 119024808
6-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 43330264
2-chloro-3-(heptylamino)-5-nitronaphthalene-1,4-dione
CID 163260562
2-chloro-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 1380393
1-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 22625277
3-nitro-N-[4-(trifluoromethyl)phenyl]aniline
CID 142848101
sodium;1-nitroanthracene-9,10-dione;sulfanide
CID 174790562
1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene
CID 118995063
2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 52698717
1-chloro-3-nitro-2-(trifluoromethyl)benzene
CID 11075091
1,8-dinitroanthracene-9,10-dione;ethanol
CID 159527606
5-chloro-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684275

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-nitro-2-[4-(trifluoromethyl)anilino]naphthalene-1,4-dione?
The IUPAC name of 3-chloro-5-nitro-2-[4-(trifluoromethyl)anilino]naphthalene-1,4-dione (CID 71561371) is 3-chloro-5-nitro-2-[4-(trifluoromethyl)anilino]naphthalene-1,4-dione.
What is the SMILES notation for 3-chloro-5-nitro-2-[4-(trifluoromethyl)anilino]naphthalene-1,4-dione?
The canonical SMILES for 3-chloro-5-nitro-2-[4-(trifluoromethyl)anilino]naphthalene-1,4-dione is O=C1C(Nc2ccc(C(F)(F)F)cc2)=C(Cl)C(=O)c2c1cccc2[N+](=O)[O-].
What is the InChIKey of 3-chloro-5-nitro-2-[4-(trifluoromethyl)anilino]naphthalene-1,4-dione?
The InChIKey is FDCVNHANFVWHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF3N2O4/c18-13-14(22-9-6-4-8(5-7-9)17(19,20)21)15(24)10-2-1-3-11(23(26)27)12(10)16(13)25/h1-7,22H.
What are the key properties of 3-chloro-5-nitro-2-[4-(trifluoromethyl)anilino]naphthalene-1,4-dione?
3-chloro-5-nitro-2-[4-(trifluoromethyl)anilino]naphthalene-1,4-dione has a molecular weight of 396.71 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-nitro-2-[4-(trifluoromethyl)anilino]naphthalene-1,4-dione is sourced from PubChem (CID 71561371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).