ethane;7-fluoro-N,5-dimethyl-1,3-diazepin-5-amine

C9H16FN3 — CID 170969539

IUPACethane;7-fluoro-N,5-dimethyl-1,3-diazepin-5-amine
SMILESCC.CNC1(C)C=NC=NC(F)=C1
InChIInChI=1S/C7H10FN3.C2H6/c1-7(9-2)3-6(8)11-5-10-4-7;1-2/h3-5,9H,1-2H3;1-2H3
InChIKeyLRQRXYZGQMDUOZ-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.91
Rot. Bonds1

About ethane;7-fluoro-N,5-dimethyl-1,3-diazepin-5-amine

ethane;7-fluoro-N,5-dimethyl-1,3-diazepin-5-amine (PubChem CID 170969539) has the molecular formula C9H16FN3 and a molecular weight of 185.25 g/mol. Its IUPAC name is ethane;7-fluoro-N,5-dimethyl-1,3-diazepin-5-amine.

Molecular Properties

Compound Nameethane;7-fluoro-N,5-dimethyl-1,3-diazepin-5-amine
PubChem CID170969539
Molecular FormulaC9H16FN3
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Nameethane;7-fluoro-N,5-dimethyl-1,3-diazepin-5-amine
SMILESCC.CNC1(C)C=NC=NC(F)=C1
InChIInChI=1S/C7H10FN3.C2H6/c1-7(9-2)3-6(8)11-5-10-4-7;1-2/h3-5,9H,1-2H3;1-2H3
InChIKeyLRQRXYZGQMDUOZ-UHFFFAOYSA-N
XLogP1.91
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

7-fluoro-N,5-dimethyl-1,3-diazepin-5-amine
CID 170969540
7-Fluoro-5-methyl-1,3-diazepin-5-amine
CID 170969859
7-chloro-N,5-dimethyl-1,3-diazepin-5-amine
CID 170969572

Frequently Asked Questions

What is the IUPAC name of ethane;7-fluoro-N,5-dimethyl-1,3-diazepin-5-amine?
The IUPAC name of ethane;7-fluoro-N,5-dimethyl-1,3-diazepin-5-amine (CID 170969539) is ethane;7-fluoro-N,5-dimethyl-1,3-diazepin-5-amine.
What is the SMILES notation for ethane;7-fluoro-N,5-dimethyl-1,3-diazepin-5-amine?
The canonical SMILES for ethane;7-fluoro-N,5-dimethyl-1,3-diazepin-5-amine is CC.CNC1(C)C=NC=NC(F)=C1.
What is the InChIKey of ethane;7-fluoro-N,5-dimethyl-1,3-diazepin-5-amine?
The InChIKey is LRQRXYZGQMDUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FN3.C2H6/c1-7(9-2)3-6(8)11-5-10-4-7;1-2/h3-5,9H,1-2H3;1-2H3.
What are the key properties of ethane;7-fluoro-N,5-dimethyl-1,3-diazepin-5-amine?
ethane;7-fluoro-N,5-dimethyl-1,3-diazepin-5-amine has a molecular weight of 185.25 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-fluoro-N,5-dimethyl-1,3-diazepin-5-amine is sourced from PubChem (CID 170969539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).