1-(difluoromethyl)-4-nitrobenzene

C7H5F2NO2 — CID 640443

IUPAC1-(difluoromethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C(F)F)cc1
InChIInChI=1S/C7H5F2NO2/c8-7(9)5-1-3-6(4-2-5)10(11)12/h1-4,7H
InChIKeyRMHPWPAKPAVHTB-UHFFFAOYSA-N
MW173.12 g/mol
LogP2.53
Rot. Bonds2

About 1-(difluoromethyl)-4-nitrobenzene

1-(difluoromethyl)-4-nitrobenzene (PubChem CID 640443) has the molecular formula C7H5F2NO2 and a molecular weight of 173.12 g/mol. Its IUPAC name is 1-(difluoromethyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(difluoromethyl)-4-nitrobenzene
PubChem CID640443
Molecular FormulaC7H5F2NO2
Molecular Weight173.12 g/mol
Exact Mass173.03
IUPAC Name1-(difluoromethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C(F)F)cc1
InChIInChI=1S/C7H5F2NO2/c8-7(9)5-1-3-6(4-2-5)10(11)12/h1-4,7H
InChIKeyRMHPWPAKPAVHTB-UHFFFAOYSA-N
XLogP2.53
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.12
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

bis(4-nitrophenyl)methanol
CID 12768612
1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
CID 164575801
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
ethane-1,2-diol;2-fluoro-2-(4-nitrophenyl)acetic acid
CID 175270208
1-amino-1-(4-nitrophenyl)propan-2-ol
CID 55268505
1-nitro-4-[2,2,2-trichloro-1-(4-nitrophenyl)ethyl]benzene
CID 5102756
[nitrooxy-(4-nitrophenyl)methyl] nitrate
CID 15731305
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
CID 59711141
CID 59711141
2-(difluoromethoxy)-N-[[4-(difluoromethyl)phenyl]methyl]-4-nitroaniline
CID 133474708
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-4-nitrobenzene?
The IUPAC name of 1-(difluoromethyl)-4-nitrobenzene (CID 640443) is 1-(difluoromethyl)-4-nitrobenzene.
What is the SMILES notation for 1-(difluoromethyl)-4-nitrobenzene?
The canonical SMILES for 1-(difluoromethyl)-4-nitrobenzene is O=[N+]([O-])c1ccc(C(F)F)cc1.
What is the InChIKey of 1-(difluoromethyl)-4-nitrobenzene?
The InChIKey is RMHPWPAKPAVHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2NO2/c8-7(9)5-1-3-6(4-2-5)10(11)12/h1-4,7H.
What are the key properties of 1-(difluoromethyl)-4-nitrobenzene?
1-(difluoromethyl)-4-nitrobenzene has a molecular weight of 173.12 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4-nitrobenzene is sourced from PubChem (CID 640443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).