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

C12H17FN2O2 — CID 63200165

IUPAC1-(4-fluoro-2-nitrophenyl)-N-propylpropan-2-amine
SMILESCCCNC(C)Cc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O2/c1-3-6-14-9(2)7-10-4-5-11(13)8-12(10)15(16)17/h4-5,8-9,14H,3,6-7H2,1-2H3
InChIKeyDSKVLMCZNGNJTK-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.66
Rot. Bonds6

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

1-(4-fluoro-2-nitrophenyl)-N-propylpropan-2-amine (PubChem CID 63200165) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 1-(4-fluoro-2-nitrophenyl)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-(4-fluoro-2-nitrophenyl)-N-propylpropan-2-amine
PubChem CID63200165
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name1-(4-fluoro-2-nitrophenyl)-N-propylpropan-2-amine
SMILESCCCNC(C)Cc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O2/c1-3-6-14-9(2)7-10-4-5-11(13)8-12(10)15(16)17/h4-5,8-9,14H,3,6-7H2,1-2H3
InChIKeyDSKVLMCZNGNJTK-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-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine
CID 63200211
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-propylpropan-2-amine
CID 63200115
1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene
CID 63203187
N-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine
CID 63197736
N-[1-cyclopropyl-2-(5-fluoro-2-nitrophenyl)ethyl]propan-1-amine
CID 63355187
1-(5-fluoro-2-nitrophenyl)-N-methylpropan-2-amine
CID 63199917
3-(5-fluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine
CID 63197864
methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
1-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-N-propylpentan-3-amine
CID 60995850
1-(3-methoxy-4-nitrophenyl)-N-propylpropan-2-amine
CID 63676901
5-fluoro-2-nitro-N-propylaniline
CID 50987928
N-(4-fluoro-2-nitrophenyl)propane-1-sulfonamide
CID 60640769

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-nitrophenyl)-N-propylpropan-2-amine?
The IUPAC name of 1-(4-fluoro-2-nitrophenyl)-N-propylpropan-2-amine (CID 63200165) is 1-(4-fluoro-2-nitrophenyl)-N-propylpropan-2-amine.
What is the SMILES notation for 1-(4-fluoro-2-nitrophenyl)-N-propylpropan-2-amine?
The canonical SMILES for 1-(4-fluoro-2-nitrophenyl)-N-propylpropan-2-amine is CCCNC(C)Cc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-fluoro-2-nitrophenyl)-N-propylpropan-2-amine?
The InChIKey is DSKVLMCZNGNJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-3-6-14-9(2)7-10-4-5-11(13)8-12(10)15(16)17/h4-5,8-9,14H,3,6-7H2,1-2H3.
What are the key properties of 1-(4-fluoro-2-nitrophenyl)-N-propylpropan-2-amine?
1-(4-fluoro-2-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-(4-fluoro-2-nitrophenyl)-N-propylpropan-2-amine is sourced from PubChem (CID 63200165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).