1-tert-butyl-4-(fluoromethyl)-6,6-dimethyl-1,4-diazepane

C12H25FN2 — CID 167025576

IUPAC1-tert-butyl-4-(fluoromethyl)-6,6-dimethyl-1,4-diazepane
SMILESCC1(C)CN(CF)CCN(C(C)(C)C)C1
InChIInChI=1S/C12H25FN2/c1-11(2,3)15-7-6-14(10-13)8-12(4,5)9-15/h6-10H2,1-5H3
InChIKeyNMVUUXOMVJWCPF-UHFFFAOYSA-N
MW216.34 g/mol
LogP2.36
Rot. Bonds1

About 1-tert-butyl-4-(fluoromethyl)-6,6-dimethyl-1,4-diazepane

1-tert-butyl-4-(fluoromethyl)-6,6-dimethyl-1,4-diazepane (PubChem CID 167025576) has the molecular formula C12H25FN2 and a molecular weight of 216.34 g/mol. Its IUPAC name is 1-tert-butyl-4-(fluoromethyl)-6,6-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-tert-butyl-4-(fluoromethyl)-6,6-dimethyl-1,4-diazepane
PubChem CID167025576
Molecular FormulaC12H25FN2
Molecular Weight216.34 g/mol
Exact Mass216.20
IUPAC Name1-tert-butyl-4-(fluoromethyl)-6,6-dimethyl-1,4-diazepane
SMILESCC1(C)CN(CF)CCN(C(C)(C)C)C1
InChIInChI=1S/C12H25FN2/c1-11(2,3)15-7-6-14(10-13)8-12(4,5)9-15/h6-10H2,1-5H3
InChIKeyNMVUUXOMVJWCPF-UHFFFAOYSA-N
XLogP2.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.34
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-4-(fluoromethyl)-6,6-dimethyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(fluoromethyl)-6,6-dimethyl-1,4-diazepane?
The IUPAC name of 1-tert-butyl-4-(fluoromethyl)-6,6-dimethyl-1,4-diazepane (CID 167025576) is 1-tert-butyl-4-(fluoromethyl)-6,6-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-tert-butyl-4-(fluoromethyl)-6,6-dimethyl-1,4-diazepane?
The canonical SMILES for 1-tert-butyl-4-(fluoromethyl)-6,6-dimethyl-1,4-diazepane is CC1(C)CN(CF)CCN(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-4-(fluoromethyl)-6,6-dimethyl-1,4-diazepane?
The InChIKey is NMVUUXOMVJWCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25FN2/c1-11(2,3)15-7-6-14(10-13)8-12(4,5)9-15/h6-10H2,1-5H3.
What are the key properties of 1-tert-butyl-4-(fluoromethyl)-6,6-dimethyl-1,4-diazepane?
1-tert-butyl-4-(fluoromethyl)-6,6-dimethyl-1,4-diazepane has a molecular weight of 216.34 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(fluoromethyl)-6,6-dimethyl-1,4-diazepane is sourced from PubChem (CID 167025576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).