2-fluoro-4-nitro-1-prop-2-enylbenzene;3-fluoro-4-propylaniline

C18H20F2N2O2 — CID 157429594

IUPAC2-fluoro-4-nitro-1-prop-2-enylbenzene;3-fluoro-4-propylaniline
SMILESC=CCc1ccc([N+](=O)[O-])cc1F.CCCc1ccc(N)cc1F
InChIInChI=1S/C9H8FNO2.C9H12FN/c1-2-3-7-4-5-8(11(12)13)6-9(7)10;1-2-3-7-4-5-8(11)6-9(7)10/h2,4-6H,1,3H2;4-6H,2-3,11H2,1H3
InChIKeyBQJIZLXRJWHRBE-UHFFFAOYSA-N
MW334.37 g/mol
LogP4.82
Rot. Bonds5

About 2-fluoro-4-nitro-1-prop-2-enylbenzene;3-fluoro-4-propylaniline

2-fluoro-4-nitro-1-prop-2-enylbenzene;3-fluoro-4-propylaniline (PubChem CID 157429594) has the molecular formula C18H20F2N2O2 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-fluoro-4-nitro-1-prop-2-enylbenzene;3-fluoro-4-propylaniline.

Molecular Properties

Compound Name2-fluoro-4-nitro-1-prop-2-enylbenzene;3-fluoro-4-propylaniline
PubChem CID157429594
Molecular FormulaC18H20F2N2O2
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name2-fluoro-4-nitro-1-prop-2-enylbenzene;3-fluoro-4-propylaniline
SMILESC=CCc1ccc([N+](=O)[O-])cc1F.CCCc1ccc(N)cc1F
InChIInChI=1S/C9H8FNO2.C9H12FN/c1-2-3-7-4-5-8(11(12)13)6-9(7)10;1-2-3-7-4-5-8(11)6-9(7)10/h2,4-6H,1,3H2;4-6H,2-3,11H2,1H3
InChIKeyBQJIZLXRJWHRBE-UHFFFAOYSA-N
XLogP4.82
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

2-fluoro-4-nitro-1-tetradecylbenzene
CID 141232177
2-(4-nitro-2-propylphenyl)ethanamine
CID 152751761
4-nitro-2-propylaniline
CID 21492038
(4-nitro-2-propylphenyl)methanamine
CID 152751762
1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine
CID 63200211
4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene
CID 87648427
2-(2-methyl-4-nitrophenyl)ethanamine
CID 130050826
1-(2-fluoro-4-nitrophenyl)propan-2-ol
CID 63201423
(1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine
CID 171225529
butane;(2-fluoro-4-nitrophenyl)methoxy-hydroxy-oxophosphanium
CID 67786263
4-[(2-chloro-4-nitrophenyl)methylsulfinyl]-3-fluoroaniline
CID 81184668
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-1-prop-2-enylbenzene;3-fluoro-4-propylaniline?
The IUPAC name of 2-fluoro-4-nitro-1-prop-2-enylbenzene;3-fluoro-4-propylaniline (CID 157429594) is 2-fluoro-4-nitro-1-prop-2-enylbenzene;3-fluoro-4-propylaniline.
What is the SMILES notation for 2-fluoro-4-nitro-1-prop-2-enylbenzene;3-fluoro-4-propylaniline?
The canonical SMILES for 2-fluoro-4-nitro-1-prop-2-enylbenzene;3-fluoro-4-propylaniline is C=CCc1ccc([N+](=O)[O-])cc1F.CCCc1ccc(N)cc1F.
What is the InChIKey of 2-fluoro-4-nitro-1-prop-2-enylbenzene;3-fluoro-4-propylaniline?
The InChIKey is BQJIZLXRJWHRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2.C9H12FN/c1-2-3-7-4-5-8(11(12)13)6-9(7)10;1-2-3-7-4-5-8(11)6-9(7)10/h2,4-6H,1,3H2;4-6H,2-3,11H2,1H3.
What are the key properties of 2-fluoro-4-nitro-1-prop-2-enylbenzene;3-fluoro-4-propylaniline?
2-fluoro-4-nitro-1-prop-2-enylbenzene;3-fluoro-4-propylaniline has a molecular weight of 334.37 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-nitro-1-prop-2-enylbenzene;3-fluoro-4-propylaniline is sourced from PubChem (CID 157429594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).