7-fluoro-5-methyl-1,3-diazepin-5-amine

C6H8FN3 — CID 170969859

IUPAC7-fluoro-5-methyl-1,3-diazepin-5-amine
SMILESCC1(N)C=NC=NC(F)=C1
InChIInChI=1S/C6H8FN3/c1-6(8)2-5(7)10-4-9-3-6/h2-4H,8H2,1H3
InChIKeyLHQSWALVWYYZLC-UHFFFAOYSA-N
MW141.15 g/mol
LogP0.63
Rot. Bonds

About 7-fluoro-5-methyl-1,3-diazepin-5-amine

7-fluoro-5-methyl-1,3-diazepin-5-amine (PubChem CID 170969859) has the molecular formula C6H8FN3 and a molecular weight of 141.15 g/mol. Its IUPAC name is 7-fluoro-5-methyl-1,3-diazepin-5-amine.

Molecular Properties

Compound Name7-fluoro-5-methyl-1,3-diazepin-5-amine
PubChem CID170969859
Molecular FormulaC6H8FN3
Molecular Weight141.15 g/mol
Exact Mass141.07
IUPAC Name7-fluoro-5-methyl-1,3-diazepin-5-amine
SMILESCC1(N)C=NC=NC(F)=C1
InChIInChI=1S/C6H8FN3/c1-6(8)2-5(7)10-4-9-3-6/h2-4H,8H2,1H3
InChIKeyLHQSWALVWYYZLC-UHFFFAOYSA-N
XLogP0.63
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.15
LogP ≤ 50.63
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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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-methyl-1,3-diazepin-5-amine?
The IUPAC name of 7-fluoro-5-methyl-1,3-diazepin-5-amine (CID 170969859) is 7-fluoro-5-methyl-1,3-diazepin-5-amine.
What is the SMILES notation for 7-fluoro-5-methyl-1,3-diazepin-5-amine?
The canonical SMILES for 7-fluoro-5-methyl-1,3-diazepin-5-amine is CC1(N)C=NC=NC(F)=C1.
What is the InChIKey of 7-fluoro-5-methyl-1,3-diazepin-5-amine?
The InChIKey is LHQSWALVWYYZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN3/c1-6(8)2-5(7)10-4-9-3-6/h2-4H,8H2,1H3.
What are the key properties of 7-fluoro-5-methyl-1,3-diazepin-5-amine?
7-fluoro-5-methyl-1,3-diazepin-5-amine has a molecular weight of 141.15 g/mol, XLogP of 0.63, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-methyl-1,3-diazepin-5-amine is sourced from PubChem (CID 170969859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).