1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine

C12H18FN3O2 — CID 62377293

IUPAC1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
SMILESCN(C)C(C)(C)CNc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18FN3O2/c1-12(2,15(3)4)8-14-10-7-9(13)5-6-11(10)16(17)18/h5-7,14H,8H2,1-4H3
InChIKeyBTDAPLIOHWVKSS-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.49
Rot. Bonds5

About 1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine

1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine (PubChem CID 62377293) has the molecular formula C12H18FN3O2 and a molecular weight of 255.29 g/mol. Its IUPAC name is 1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
PubChem CID62377293
Molecular FormulaC12H18FN3O2
Molecular Weight255.29 g/mol
Exact Mass255.14
IUPAC Name1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
SMILESCN(C)C(C)(C)CNc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18FN3O2/c1-12(2,15(3)4)8-14-10-7-9(13)5-6-11(10)16(17)18/h5-7,14H,8H2,1-4H3
InChIKeyBTDAPLIOHWVKSS-UHFFFAOYSA-N
XLogP2.49
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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CID 107694527

Frequently Asked Questions

What is the IUPAC name of 1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine?
The IUPAC name of 1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine (CID 62377293) is 1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine.
What is the SMILES notation for 1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine?
The canonical SMILES for 1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine is CN(C)C(C)(C)CNc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine?
The InChIKey is BTDAPLIOHWVKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2/c1-12(2,15(3)4)8-14-10-7-9(13)5-6-11(10)16(17)18/h5-7,14H,8H2,1-4H3.
What are the key properties of 1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine?
1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine has a molecular weight of 255.29 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine is sourced from PubChem (CID 62377293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).