[fluoro(nitro)methyl]benzene

C7H6FNO2 — CID 19891423

IUPAC[fluoro(nitro)methyl]benzene
SMILESO=[N+]([O-])C(F)c1ccccc1
InChIInChI=1S/C7H6FNO2/c8-7(9(10)11)6-4-2-1-3-5-6/h1-5,7H
InChIKeyBJHAQXKLJYWXJV-UHFFFAOYSA-N
MW155.13 g/mol
LogP1.93
Rot. Bonds2

About [fluoro(nitro)methyl]benzene

[fluoro(nitro)methyl]benzene (PubChem CID 19891423) has the molecular formula C7H6FNO2 and a molecular weight of 155.13 g/mol. Its IUPAC name is [fluoro(nitro)methyl]benzene.

Molecular Properties

Compound Name[fluoro(nitro)methyl]benzene
PubChem CID19891423
Molecular FormulaC7H6FNO2
Molecular Weight155.13 g/mol
Exact Mass155.04
IUPAC Name[fluoro(nitro)methyl]benzene
SMILESO=[N+]([O-])C(F)c1ccccc1
InChIInChI=1S/C7H6FNO2/c8-7(9(10)11)6-4-2-1-3-5-6/h1-5,7H
InChIKeyBJHAQXKLJYWXJV-UHFFFAOYSA-N
XLogP1.93
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.13
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Nitro-2-phenylethane
CID 80208
(1-Nitroethenyl)benzene
CID 79604
(Nitromethyl)benzene
CID 69321
(Dinitromethyl)benzene
CID 136409
2-Nitro-1-phenylpropane
CID 86546
Benzene, dinitroethyl-
CID 213516
Dinitrophenylethane
CID 21128517
Benzene, 1-methyl-4-(nitromethyl)-
CID 12141203
Benzene, 1,4-bis(dinitromethyl)-
CID 212363
1-(2-Nitroethyl)-3,5-bis(trifluoromethyl)benzene
CID 155535858
(1-Nitropropyl)benzene
CID 21349
1-Nitroethylbenzene
CID 23618

Frequently Asked Questions

What is the IUPAC name of [fluoro(nitro)methyl]benzene?
The IUPAC name of [fluoro(nitro)methyl]benzene (CID 19891423) is [fluoro(nitro)methyl]benzene.
What is the SMILES notation for [fluoro(nitro)methyl]benzene?
The canonical SMILES for [fluoro(nitro)methyl]benzene is O=[N+]([O-])C(F)c1ccccc1.
What is the InChIKey of [fluoro(nitro)methyl]benzene?
The InChIKey is BJHAQXKLJYWXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO2/c8-7(9(10)11)6-4-2-1-3-5-6/h1-5,7H.
What are the key properties of [fluoro(nitro)methyl]benzene?
[fluoro(nitro)methyl]benzene has a molecular weight of 155.13 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [fluoro(nitro)methyl]benzene is sourced from PubChem (CID 19891423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).