2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene

C13H15F3N2O5 — CID 89493073

IUPAC2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESCCC[C@H](CC)Oc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15F3N2O5/c1-3-5-9(4-2)23-12-10(17(19)20)6-8(13(14,15)16)7-11(12)18(21)22/h6-7,9H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyLLJFNMAJSXWBIP-VIFPVBQESA-N
MW336.27 g/mol
LogP4.48
Rot. Bonds7

About 2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene

2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene (PubChem CID 89493073) has the molecular formula C13H15F3N2O5 and a molecular weight of 336.27 g/mol. Its IUPAC name is 2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene
PubChem CID89493073
Molecular FormulaC13H15F3N2O5
Molecular Weight336.27 g/mol
Exact Mass336.09
IUPAC Name2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESCCC[C@H](CC)Oc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15F3N2O5/c1-3-5-9(4-2)23-12-10(17(19)20)6-8(13(14,15)16)7-11(12)18(21)22/h6-7,9H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyLLJFNMAJSXWBIP-VIFPVBQESA-N
XLogP4.48
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 54.48
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'}

Analyze 2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 71355810
1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene
CID 141170569
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
2,6-dinitro-N-[(Z)-pentan-2-ylideneamino]-4-(trifluoromethyl)aniline
CID 9012399
1-hexan-3-yloxy-4-nitrobenzene
CID 147757571
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide
CID 4118311
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
N-[1-(1,3-dioxolan-2-yl)butyl]-N-methyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 150876950
2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3-dinitro-5-(trifluoromethyl)benzene
CID 2781174

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene?
The IUPAC name of 2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene (CID 89493073) is 2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene?
The canonical SMILES for 2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene is CCC[C@H](CC)Oc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene?
The InChIKey is LLJFNMAJSXWBIP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15F3N2O5/c1-3-5-9(4-2)23-12-10(17(19)20)6-8(13(14,15)16)7-11(12)18(21)22/h6-7,9H,3-5H2,1-2H3/t9-/m0/s1.
What are the key properties of 2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene?
2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene has a molecular weight of 336.27 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 89493073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).