6,6-difluoro-N,N-dimethyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine

C12H19F2N5O2 — CID 89456746

IUPAC6,6-difluoro-N,N-dimethyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine
SMILESCN(C)C1CCN(c2c([N+](=O)[O-])cnn2C)CC(F)(F)C1
InChIInChI=1S/C12H19F2N5O2/c1-16(2)9-4-5-18(8-12(13,14)6-9)11-10(19(20)21)7-15-17(11)3/h7,9H,4-6,8H2,1-3H3
InChIKeyYUPRBOIIKCDZLX-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.49
Rot. Bonds3

About 6,6-difluoro-N,N-dimethyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine

6,6-difluoro-N,N-dimethyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine (PubChem CID 89456746) has the molecular formula C12H19F2N5O2 and a molecular weight of 303.31 g/mol. Its IUPAC name is 6,6-difluoro-N,N-dimethyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine.

Molecular Properties

Compound Name6,6-difluoro-N,N-dimethyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine
PubChem CID89456746
Molecular FormulaC12H19F2N5O2
Molecular Weight303.31 g/mol
Exact Mass303.15
IUPAC Name6,6-difluoro-N,N-dimethyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine
SMILESCN(C)C1CCN(c2c([N+](=O)[O-])cnn2C)CC(F)(F)C1
InChIInChI=1S/C12H19F2N5O2/c1-16(2)9-4-5-18(8-12(13,14)6-9)11-10(19(20)21)7-15-17(11)3/h7,9H,4-6,8H2,1-3H3
InChIKeyYUPRBOIIKCDZLX-UHFFFAOYSA-N
XLogP1.49
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6,6-difluoro-N,N-dimethyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine?
The IUPAC name of 6,6-difluoro-N,N-dimethyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine (CID 89456746) is 6,6-difluoro-N,N-dimethyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine.
What is the SMILES notation for 6,6-difluoro-N,N-dimethyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine?
The canonical SMILES for 6,6-difluoro-N,N-dimethyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine is CN(C)C1CCN(c2c([N+](=O)[O-])cnn2C)CC(F)(F)C1.
What is the InChIKey of 6,6-difluoro-N,N-dimethyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine?
The InChIKey is YUPRBOIIKCDZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N5O2/c1-16(2)9-4-5-18(8-12(13,14)6-9)11-10(19(20)21)7-15-17(11)3/h7,9H,4-6,8H2,1-3H3.
What are the key properties of 6,6-difluoro-N,N-dimethyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine?
6,6-difluoro-N,N-dimethyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine has a molecular weight of 303.31 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-N,N-dimethyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine is sourced from PubChem (CID 89456746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).