N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-amine

C16H12F3N3O4 — CID 162540890

IUPACN-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccc2c(c1)CCC2
InChIInChI=1S/C16H12F3N3O4/c17-16(18,19)11-7-13(21(23)24)15(14(8-11)22(25)26)20-12-5-4-9-2-1-3-10(9)6-12/h4-8,20H,1-3H2
InChIKeyADTMJNOTTZJZSM-UHFFFAOYSA-N
MW367.28 g/mol
LogP4.75
Rot. Bonds4

About N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-amine

N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-amine (PubChem CID 162540890) has the molecular formula C16H12F3N3O4 and a molecular weight of 367.28 g/mol. Its IUPAC name is N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-amine.

Molecular Properties

Compound NameN-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-amine
PubChem CID162540890
Molecular FormulaC16H12F3N3O4
Molecular Weight367.28 g/mol
Exact Mass367.08
IUPAC NameN-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccc2c(c1)CCC2
InChIInChI=1S/C16H12F3N3O4/c17-16(18,19)11-7-13(21(23)24)15(14(8-11)22(25)26)20-12-5-4-9-2-1-3-10(9)6-12/h4-8,20H,1-3H2
InChIKeyADTMJNOTTZJZSM-UHFFFAOYSA-N
XLogP4.75
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 54.75
H-Bond Donors ≤ 51
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'}

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Related Compounds

2,6-dinitro-4-(trifluoromethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]aniline
CID 4093632
N-(2,3-dihydro-1H-inden-5-yl)-4-nitro-1-oxidopyridin-1-ium-3-amine
CID 15053109
N-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)pyridin-2-amine
CID 2097688
N-[(4-chloro-3-nitrophenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 115281341
[2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenyl]methanol
CID 19425998
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine
CID 25356872
3-N-(2,3-dihydro-1H-inden-5-yl)-2-nitrobenzene-1,3-diamine
CID 80768030
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperidin-1-amine
CID 71370897
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
2,4-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethoxy)aniline
CID 88773226

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-amine?
The IUPAC name of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-amine (CID 162540890) is N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-amine.
What is the SMILES notation for N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-amine?
The canonical SMILES for N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-amine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccc2c(c1)CCC2.
What is the InChIKey of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-amine?
The InChIKey is ADTMJNOTTZJZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4/c17-16(18,19)11-7-13(21(23)24)15(14(8-11)22(25)26)20-12-5-4-9-2-1-3-10(9)6-12/h4-8,20H,1-3H2.
What are the key properties of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-amine?
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-amine has a molecular weight of 367.28 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-amine is sourced from PubChem (CID 162540890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).