2,4-dibromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-3-iodonaphthalen-1-amine

C17H7Br2F3IN3O4 — CID 88683422

IUPAC2,4-dibromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-3-iodonaphthalen-1-amine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2c(Br)c(I)c(Br)c3ccccc23)c(C(F)(F)F)c1
InChIInChI=1S/C17H7Br2F3IN3O4/c18-12-8-3-1-2-4-9(8)15(13(19)14(12)23)24-16-10(17(20,21)22)5-7(25(27)28)6-11(16)26(29)30/h1-6,24H
InChIKeyLVTDWMMHJWEECB-UHFFFAOYSA-N
MW660.97 g/mol
LogP7.55
Rot. Bonds4

About 2,4-dibromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-3-iodonaphthalen-1-amine

2,4-dibromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-3-iodonaphthalen-1-amine (PubChem CID 88683422) has the molecular formula C17H7Br2F3IN3O4 and a molecular weight of 660.97 g/mol. Its IUPAC name is 2,4-dibromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-3-iodonaphthalen-1-amine.

Molecular Properties

Compound Name2,4-dibromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-3-iodonaphthalen-1-amine
PubChem CID88683422
Molecular FormulaC17H7Br2F3IN3O4
Molecular Weight660.97 g/mol
Exact Mass658.78
IUPAC Name2,4-dibromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-3-iodonaphthalen-1-amine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2c(Br)c(I)c(Br)c3ccccc23)c(C(F)(F)F)c1
InChIInChI=1S/C17H7Br2F3IN3O4/c18-12-8-3-1-2-4-9(8)15(13(19)14(12)23)24-16-10(17(20,21)22)5-7(25(27)28)6-11(16)26(29)30/h1-6,24H
InChIKeyLVTDWMMHJWEECB-UHFFFAOYSA-N
XLogP7.55
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.97
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

N-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 22769746
N-(2-chloro-4-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 22769747
N-(2-chloro-5-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 22769708
N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 59046680
2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 8576
6-chloro-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2-pyridin-2-yl-5-(trifluoromethyl)pyrimidin-4-amine
CID 168879848
2,4-dinitro-N-[2-(1,4,7,10,13-pentaoxacyclohexadec-15-ylmethoxy)phenyl]-6-(trifluoromethyl)aniline
CID 14415359
potassium;hydride;2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 173446524
N-(2-fluorophenyl)-2,4,6-trinitroaniline
CID 3312335
N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline
CID 21440765
3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21321500
2,4-dinitro-6-(trifluoromethyl)benzenediazonium
CID 56974236

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-3-iodonaphthalen-1-amine?
The IUPAC name of 2,4-dibromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-3-iodonaphthalen-1-amine (CID 88683422) is 2,4-dibromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-3-iodonaphthalen-1-amine.
What is the SMILES notation for 2,4-dibromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-3-iodonaphthalen-1-amine?
The canonical SMILES for 2,4-dibromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-3-iodonaphthalen-1-amine is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2c(Br)c(I)c(Br)c3ccccc23)c(C(F)(F)F)c1.
What is the InChIKey of 2,4-dibromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-3-iodonaphthalen-1-amine?
The InChIKey is LVTDWMMHJWEECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7Br2F3IN3O4/c18-12-8-3-1-2-4-9(8)15(13(19)14(12)23)24-16-10(17(20,21)22)5-7(25(27)28)6-11(16)26(29)30/h1-6,24H.
What are the key properties of 2,4-dibromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-3-iodonaphthalen-1-amine?
2,4-dibromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-3-iodonaphthalen-1-amine has a molecular weight of 660.97 g/mol, XLogP of 7.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-3-iodonaphthalen-1-amine is sourced from PubChem (CID 88683422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).