1-cyclopropyl-N-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine

C12H15F2N3O2 — CID 116653377

IUPAC1-cyclopropyl-N-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
SMILESCN(c1cc(F)cc(F)c1[N+](=O)[O-])C(CN)C1CC1
InChIInChI=1S/C12H15F2N3O2/c1-16(11(6-15)7-2-3-7)10-5-8(13)4-9(14)12(10)17(18)19/h4-5,7,11H,2-3,6,15H2,1H3
InChIKeyOTUOPWMNPFJWOU-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.05
Rot. Bonds5

About 1-cyclopropyl-N-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine

1-cyclopropyl-N-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine (PubChem CID 116653377) has the molecular formula C12H15F2N3O2 and a molecular weight of 271.27 g/mol. Its IUPAC name is 1-cyclopropyl-N-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-cyclopropyl-N-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
PubChem CID116653377
Molecular FormulaC12H15F2N3O2
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name1-cyclopropyl-N-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
SMILESCN(c1cc(F)cc(F)c1[N+](=O)[O-])C(CN)C1CC1
InChIInChI=1S/C12H15F2N3O2/c1-16(11(6-15)7-2-3-7)10-5-8(13)4-9(14)12(10)17(18)19/h4-5,7,11H,2-3,6,15H2,1H3
InChIKeyOTUOPWMNPFJWOU-UHFFFAOYSA-N
XLogP2.05
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-cyclopropyl-N-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine (CID 116653377) is 1-cyclopropyl-N-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-cyclopropyl-N-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-cyclopropyl-N-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine is CN(c1cc(F)cc(F)c1[N+](=O)[O-])C(CN)C1CC1.
What is the InChIKey of 1-cyclopropyl-N-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine?
The InChIKey is OTUOPWMNPFJWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O2/c1-16(11(6-15)7-2-3-7)10-5-8(13)4-9(14)12(10)17(18)19/h4-5,7,11H,2-3,6,15H2,1H3.
What are the key properties of 1-cyclopropyl-N-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine?
1-cyclopropyl-N-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine has a molecular weight of 271.27 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 116653377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).