1-fluoro-4-propan-2-yl-1,4-diazepane

C8H17FN2 — CID 155701545

IUPAC1-fluoro-4-propan-2-yl-1,4-diazepane
SMILESCC(C)N1CCCN(F)CC1
InChIInChI=1S/C8H17FN2/c1-8(2)10-4-3-5-11(9)7-6-10/h8H,3-7H2,1-2H3
InChIKeyXTESOOQZCZJAAP-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.29
Rot. Bonds1

About 1-fluoro-4-propan-2-yl-1,4-diazepane

1-fluoro-4-propan-2-yl-1,4-diazepane (PubChem CID 155701545) has the molecular formula C8H17FN2 and a molecular weight of 160.24 g/mol. Its IUPAC name is 1-fluoro-4-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-fluoro-4-propan-2-yl-1,4-diazepane
PubChem CID155701545
Molecular FormulaC8H17FN2
Molecular Weight160.24 g/mol
Exact Mass160.14
IUPAC Name1-fluoro-4-propan-2-yl-1,4-diazepane
SMILESCC(C)N1CCCN(F)CC1
InChIInChI=1S/C8H17FN2/c1-8(2)10-4-3-5-11(9)7-6-10/h8H,3-7H2,1-2H3
InChIKeyXTESOOQZCZJAAP-UHFFFAOYSA-N
XLogP1.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

fluoroform;1-propan-2-ylpyrrolidine
CID 169177583
ethane;1-propan-2-ylpyrrolidine
CID 167557798
ethane;methane;1-propan-2-ylazetidine;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 167622043
1-propan-2-yl-4-(trifluoromethyl)-1,4-diazepane
CID 155312343
1-propan-2-ylpiperidine;hydrobromide
CID 44887258
ethane;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 177140338
1-pentan-3-yl-4-propan-2-yl-1,4-diazepane
CID 168909794
N,N-dimethylmethanamine;1-propan-2-ylpyrrolidine
CID 177158830
ethene;1-propan-2-ylpiperidine
CID 177325228
4-propan-2-yl-1,4-diazepane-1-carbaldehyde
CID 87764611
1-methyl-4-propan-2-ylpiperazine;1-propan-2-ylazepane
CID 170616932
propan-2-amine;1-propan-2-ylpiperidine
CID 142245197

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-fluoro-4-propan-2-yl-1,4-diazepane (CID 155701545) is 1-fluoro-4-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-fluoro-4-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-fluoro-4-propan-2-yl-1,4-diazepane is CC(C)N1CCCN(F)CC1.
What is the InChIKey of 1-fluoro-4-propan-2-yl-1,4-diazepane?
The InChIKey is XTESOOQZCZJAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FN2/c1-8(2)10-4-3-5-11(9)7-6-10/h8H,3-7H2,1-2H3.
What are the key properties of 1-fluoro-4-propan-2-yl-1,4-diazepane?
1-fluoro-4-propan-2-yl-1,4-diazepane has a molecular weight of 160.24 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 155701545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).