1-fluoro-2-[(Z)-2-nitroprop-1-enyl]benzene;1-(2-fluorophenyl)propan-2-one;methane

C19H21F2NO3 — CID 161362156

IUPAC1-fluoro-2-[(Z)-2-nitroprop-1-enyl]benzene;1-(2-fluorophenyl)propan-2-one;methane
SMILESC.C/C(=C/c1ccccc1F)[N+](=O)[O-].CC(=O)Cc1ccccc1F
InChIInChI=1S/C9H8FNO2.C9H9FO.CH4/c1-7(11(12)13)6-8-4-2-3-5-9(8)10;1-7(11)6-8-4-2-3-5-9(8)10;/h2-6H,1H3;2-5H,6H2,1H3;1H4/b7-6-;;
InChIKeyVPICDMMUHNNVEQ-AQTVDGORSA-N
MW349.38 g/mol
LogP5.06
Rot. Bonds4

About 1-fluoro-2-[(Z)-2-nitroprop-1-enyl]benzene;1-(2-fluorophenyl)propan-2-one;methane

1-fluoro-2-[(Z)-2-nitroprop-1-enyl]benzene;1-(2-fluorophenyl)propan-2-one;methane (PubChem CID 161362156) has the molecular formula C19H21F2NO3 and a molecular weight of 349.38 g/mol. Its IUPAC name is 1-fluoro-2-[(Z)-2-nitroprop-1-enyl]benzene;1-(2-fluorophenyl)propan-2-one;methane.

Molecular Properties

Compound Name1-fluoro-2-[(Z)-2-nitroprop-1-enyl]benzene;1-(2-fluorophenyl)propan-2-one;methane
PubChem CID161362156
Molecular FormulaC19H21F2NO3
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name1-fluoro-2-[(Z)-2-nitroprop-1-enyl]benzene;1-(2-fluorophenyl)propan-2-one;methane
SMILESC.C/C(=C/c1ccccc1F)[N+](=O)[O-].CC(=O)Cc1ccccc1F
InChIInChI=1S/C9H8FNO2.C9H9FO.CH4/c1-7(11(12)13)6-8-4-2-3-5-9(8)10;1-7(11)6-8-4-2-3-5-9(8)10;/h2-6H,1H3;2-5H,6H2,1H3;1H4/b7-6-;;
InChIKeyVPICDMMUHNNVEQ-AQTVDGORSA-N
XLogP5.06
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.38
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene
CID 24721448
2-(2-nitroprop-1-enyl)benzoic acid
CID 54098405
1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene
CID 14929119
4-chloro-2-fluoro-1-(2-nitroprop-1-enyl)benzene
CID 123795160
1-(2-fluorophenyl)propan-2-one;2-methylbenzene-1,3-dicarboxylic acid
CID 174843246
2-nitroprop-1-enylbenzene
CID 12807
carbonic acid;1-ethyl-2-fluorobenzene
CID 174964119
4-fluoro-3-[(Z)-2-nitroprop-1-enyl]-1H-indene
CID 158822803
(2,3,4,5,6-pentafluorophenyl) 2-(2-fluorophenyl)acetate
CID 154723270
1-(2-amino-3-fluorophenyl)propan-2-one
CID 59383493
1,2-difluoro-3-(2-nitro-3-phenylprop-1-enyl)benzene
CID 77004199
1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone
CID 744373

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[(Z)-2-nitroprop-1-enyl]benzene;1-(2-fluorophenyl)propan-2-one;methane?
The IUPAC name of 1-fluoro-2-[(Z)-2-nitroprop-1-enyl]benzene;1-(2-fluorophenyl)propan-2-one;methane (CID 161362156) is 1-fluoro-2-[(Z)-2-nitroprop-1-enyl]benzene;1-(2-fluorophenyl)propan-2-one;methane.
What is the SMILES notation for 1-fluoro-2-[(Z)-2-nitroprop-1-enyl]benzene;1-(2-fluorophenyl)propan-2-one;methane?
The canonical SMILES for 1-fluoro-2-[(Z)-2-nitroprop-1-enyl]benzene;1-(2-fluorophenyl)propan-2-one;methane is C.C/C(=C/c1ccccc1F)[N+](=O)[O-].CC(=O)Cc1ccccc1F.
What is the InChIKey of 1-fluoro-2-[(Z)-2-nitroprop-1-enyl]benzene;1-(2-fluorophenyl)propan-2-one;methane?
The InChIKey is VPICDMMUHNNVEQ-AQTVDGORSA-N. The full InChI is InChI=1S/C9H8FNO2.C9H9FO.CH4/c1-7(11(12)13)6-8-4-2-3-5-9(8)10;1-7(11)6-8-4-2-3-5-9(8)10;/h2-6H,1H3;2-5H,6H2,1H3;1H4/b7-6-;;.
What are the key properties of 1-fluoro-2-[(Z)-2-nitroprop-1-enyl]benzene;1-(2-fluorophenyl)propan-2-one;methane?
1-fluoro-2-[(Z)-2-nitroprop-1-enyl]benzene;1-(2-fluorophenyl)propan-2-one;methane has a molecular weight of 349.38 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[(Z)-2-nitroprop-1-enyl]benzene;1-(2-fluorophenyl)propan-2-one;methane is sourced from PubChem (CID 161362156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).