4-fluoro-4-methyl-6-propan-2-yl-1,3-diazepine

C9H13FN2 — CID 144503649

IUPAC4-fluoro-4-methyl-6-propan-2-yl-1,3-diazepine
SMILESCC(C)C1=CC(C)(F)N=CN=C1
InChIInChI=1S/C9H13FN2/c1-7(2)8-4-9(3,10)12-6-11-5-8/h4-7H,1-3H3
InChIKeyPMYFIRQRWBQEEK-UHFFFAOYSA-N
MW168.22 g/mol
LogP2.37
Rot. Bonds1

About 4-fluoro-4-methyl-6-propan-2-yl-1,3-diazepine

4-fluoro-4-methyl-6-propan-2-yl-1,3-diazepine (PubChem CID 144503649) has the molecular formula C9H13FN2 and a molecular weight of 168.22 g/mol. Its IUPAC name is 4-fluoro-4-methyl-6-propan-2-yl-1,3-diazepine.

Molecular Properties

Compound Name4-fluoro-4-methyl-6-propan-2-yl-1,3-diazepine
PubChem CID144503649
Molecular FormulaC9H13FN2
Molecular Weight168.22 g/mol
Exact Mass168.11
IUPAC Name4-fluoro-4-methyl-6-propan-2-yl-1,3-diazepine
SMILESCC(C)C1=CC(C)(F)N=CN=C1
InChIInChI=1S/C9H13FN2/c1-7(2)8-4-9(3,10)12-6-11-5-8/h4-7H,1-3H3
InChIKeyPMYFIRQRWBQEEK-UHFFFAOYSA-N
XLogP2.37
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N',3-dimethyl-N-methylidene-2,3-dihydropyridine-5-carboximidamide
CID 68309209
4-methyl-6-propan-2-yl-4H-1,3-diazepine
CID 129200463
4-Methyl-6-propan-2-yl-1,3-diazepin-4-amine
CID 129239062
N'-methyl-N-[(Z)-2-propan-2-ylbut-2-enylidene]methanimidamide
CID 132011678
6-Ethyl-4,4-dimethyl-1,3-diazepine
CID 137446249
6-ethyl-2-methyl-4H-1,3-diazepine
CID 141939938
2,4,6-trimethyl-4H-1,3-diazepine
CID 142223515
4,4,6-Trimethyl-1,3-diazepine
CID 142872843
4,4,6-Trimethyl-1,3-diazepin-2-amine
CID 143578146
2,4,4,6-Tetramethyl-1,3-diazepine
CID 143585606
CID 153625913
CID 153625913
fluoromethane;4-propan-2-yl-2H-pyrrole
CID 161177358

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-methyl-6-propan-2-yl-1,3-diazepine?
The IUPAC name of 4-fluoro-4-methyl-6-propan-2-yl-1,3-diazepine (CID 144503649) is 4-fluoro-4-methyl-6-propan-2-yl-1,3-diazepine.
What is the SMILES notation for 4-fluoro-4-methyl-6-propan-2-yl-1,3-diazepine?
The canonical SMILES for 4-fluoro-4-methyl-6-propan-2-yl-1,3-diazepine is CC(C)C1=CC(C)(F)N=CN=C1.
What is the InChIKey of 4-fluoro-4-methyl-6-propan-2-yl-1,3-diazepine?
The InChIKey is PMYFIRQRWBQEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2/c1-7(2)8-4-9(3,10)12-6-11-5-8/h4-7H,1-3H3.
What are the key properties of 4-fluoro-4-methyl-6-propan-2-yl-1,3-diazepine?
4-fluoro-4-methyl-6-propan-2-yl-1,3-diazepine has a molecular weight of 168.22 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-methyl-6-propan-2-yl-1,3-diazepine is sourced from PubChem (CID 144503649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).