1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine

C12H17FN2O2 — CID 63200211

IUPAC1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine
SMILESCCCNC(C)Cc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H17FN2O2/c1-3-6-14-9(2)7-10-4-5-11(15(16)17)8-12(10)13/h4-5,8-9,14H,3,6-7H2,1-2H3
InChIKeyJEJAOURRGUALTN-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.66
Rot. Bonds6

About 1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine

1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine (PubChem CID 63200211) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine
PubChem CID63200211
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine
SMILESCCCNC(C)Cc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H17FN2O2/c1-3-6-14-9(2)7-10-4-5-11(15(16)17)8-12(10)13/h4-5,8-9,14H,3,6-7H2,1-2H3
InChIKeyJEJAOURRGUALTN-UHFFFAOYSA-N
XLogP2.66
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
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-fluoro-2-nitrophenyl)-N-propylpropan-2-amine
CID 63200165
1-(2-fluoro-4-nitrophenyl)propan-2-ol
CID 63201423
1-(4-bromo-2-fluorophenyl)-N-propylpropan-2-amine
CID 62601740
1-(2-iodo-4-nitrophenyl)-3-methyl-N-propylbutan-2-amine
CID 66094544
2-fluoro-4-nitro-1-tetradecylbenzene
CID 141232177
(2R)-N-[2-(2-fluoro-4-nitrophenyl)ethyl]-2-hydroxypropanamide
CID 164545051
3-[(2-bromo-4-nitrophenyl)methyl]-N-propylpentan-2-amine
CID 60999532
4-(4-nitrophenyl)sulfonyl-N-propylpentan-2-amine
CID 64703983
N-[(2,4-dinitrophenyl)methyl]pentan-2-amine
CID 66223912
N-[(2,4-dinitrophenyl)methyl]butan-2-amine
CID 66223271
4-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64704213
N-[1-cyclopropyl-2-(2-methyl-4-nitrophenyl)ethyl]propan-1-amine
CID 63355424

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine?
The IUPAC name of 1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine (CID 63200211) is 1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine.
What is the SMILES notation for 1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine?
The canonical SMILES for 1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine is CCCNC(C)Cc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine?
The InChIKey is JEJAOURRGUALTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-3-6-14-9(2)7-10-4-5-11(15(16)17)8-12(10)13/h4-5,8-9,14H,3,6-7H2,1-2H3.
What are the key properties of 1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine?
1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine has a molecular weight of 240.28 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine is sourced from PubChem (CID 63200211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).