1-[(1R,2R)-1,2-difluoropropyl]-3,5-dinitrobenzene

C9H8F2N2O4 — CID 155931602

IUPAC1-[(1R,2R)-1,2-difluoropropyl]-3,5-dinitrobenzene
SMILESC[C@@H](F)[C@H](F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C9H8F2N2O4/c1-5(10)9(11)6-2-7(12(14)15)4-8(3-6)13(16)17/h2-5,9H,1H3/t5-,9+/m1/s1
InChIKeySIHLZTOJZLVENV-ANLVUFKYSA-N
MW246.17 g/mol
LogP2.87
Rot. Bonds4

About 1-[(1R,2R)-1,2-difluoropropyl]-3,5-dinitrobenzene

1-[(1R,2R)-1,2-difluoropropyl]-3,5-dinitrobenzene (PubChem CID 155931602) has the molecular formula C9H8F2N2O4 and a molecular weight of 246.17 g/mol. Its IUPAC name is 1-[(1R,2R)-1,2-difluoropropyl]-3,5-dinitrobenzene.

Molecular Properties

Compound Name1-[(1R,2R)-1,2-difluoropropyl]-3,5-dinitrobenzene
PubChem CID155931602
Molecular FormulaC9H8F2N2O4
Molecular Weight246.17 g/mol
Exact Mass246.05
IUPAC Name1-[(1R,2R)-1,2-difluoropropyl]-3,5-dinitrobenzene
SMILESC[C@@H](F)[C@H](F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C9H8F2N2O4/c1-5(10)9(11)6-2-7(12(14)15)4-8(3-6)13(16)17/h2-5,9H,1H3/t5-,9+/m1/s1
InChIKeySIHLZTOJZLVENV-ANLVUFKYSA-N
XLogP2.87
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-1,2-difluoropropyl]-3,5-dinitrobenzene?
The IUPAC name of 1-[(1R,2R)-1,2-difluoropropyl]-3,5-dinitrobenzene (CID 155931602) is 1-[(1R,2R)-1,2-difluoropropyl]-3,5-dinitrobenzene.
What is the SMILES notation for 1-[(1R,2R)-1,2-difluoropropyl]-3,5-dinitrobenzene?
The canonical SMILES for 1-[(1R,2R)-1,2-difluoropropyl]-3,5-dinitrobenzene is C[C@@H](F)[C@H](F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(1R,2R)-1,2-difluoropropyl]-3,5-dinitrobenzene?
The InChIKey is SIHLZTOJZLVENV-ANLVUFKYSA-N. The full InChI is InChI=1S/C9H8F2N2O4/c1-5(10)9(11)6-2-7(12(14)15)4-8(3-6)13(16)17/h2-5,9H,1H3/t5-,9+/m1/s1.
What are the key properties of 1-[(1R,2R)-1,2-difluoropropyl]-3,5-dinitrobenzene?
1-[(1R,2R)-1,2-difluoropropyl]-3,5-dinitrobenzene has a molecular weight of 246.17 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-1,2-difluoropropyl]-3,5-dinitrobenzene is sourced from PubChem (CID 155931602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).