2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline

C13H8F3N3O4 — CID 160794916

IUPAC2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline
SMILESC#CCN(CC#C)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h1-2,7-8H,5-6H2
InChIKeySCHVKQKHFSSMLP-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.59
Rot. Bonds5

About 2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline

2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline (PubChem CID 160794916) has the molecular formula C13H8F3N3O4 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline
PubChem CID160794916
Molecular FormulaC13H8F3N3O4
Molecular Weight327.22 g/mol
Exact Mass327.05
IUPAC Name2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline
SMILESC#CCN(CC#C)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h1-2,7-8H,5-6H2
InChIKeySCHVKQKHFSSMLP-UHFFFAOYSA-N
XLogP2.59
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.59
H-Bond Donors ≤ 50
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 71355810
N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 20503007
N-methoxy-2,6-dinitro-N-prop-2-enyl-4-(trifluoromethyl)aniline
CID 54242312
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide
CID 4118311
N-[(2-chlorophenyl)methyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 15405297
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline;3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide
CID 57384109
N-methyl-N-[2-nitro-4,6-bis(trifluoromethyl)phenyl]carbamate
CID 88820291
1-nitro-2-prop-2-ynoxy-4-(trifluoromethyl)benzene
CID 167460006
2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile
CID 171024812

Frequently Asked Questions

What is the IUPAC name of 2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline (CID 160794916) is 2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline is C#CCN(CC#C)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline?
The InChIKey is SCHVKQKHFSSMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h1-2,7-8H,5-6H2.
What are the key properties of 2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline?
2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline has a molecular weight of 327.22 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 160794916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).