3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane

C15H23FN2 — CID 64942519

IUPAC3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane
SMILESCCC(C)C1CN(c2ccccc2F)CCCN1
InChIInChI=1S/C15H23FN2/c1-3-12(2)14-11-18(10-6-9-17-14)15-8-5-4-7-13(15)16/h4-5,7-8,12,14,17H,3,6,9-11H2,1-2H3
InChIKeyOZARHIGZHRBHFX-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.04
Rot. Bonds3

About 3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane

3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane (PubChem CID 64942519) has the molecular formula C15H23FN2 and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane
PubChem CID64942519
Molecular FormulaC15H23FN2
Molecular Weight250.36 g/mol
Exact Mass250.18
IUPAC Name3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane
SMILESCCC(C)C1CN(c2ccccc2F)CCCN1
InChIInChI=1S/C15H23FN2/c1-3-12(2)14-11-18(10-6-9-17-14)15-8-5-4-7-13(15)16/h4-5,7-8,12,14,17H,3,6,9-11H2,1-2H3
InChIKeyOZARHIGZHRBHFX-UHFFFAOYSA-N
XLogP3.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yl-1-naphthalen-1-yl-1,4-diazepane
CID 64941881
3-butan-2-yl-1-(2-methyl-3-pyridinyl)-1,4-diazepane
CID 79043090
3-ethyl-1-(2-fluorophenyl)-1,4-diazepane
CID 64942718
3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane
CID 64943840
3-butan-2-yl-1-(2,6-difluorophenyl)piperazine
CID 64926019
3-butan-2-yl-1-(2-fluoro-5-methylphenyl)piperazine
CID 64926215
3-butan-2-yl-1-[2-(difluoromethoxy)phenyl]piperazine
CID 64925822
3-butan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,4-diazepane
CID 64940918
3-butan-2-yl-1-[(2,3-difluorophenyl)methyl]-1,4-diazepane
CID 64858224
5-butan-2-yl-1-(2-fluorophenyl)-2-methylpiperazine
CID 64953705
3-butan-2-yl-1-(2,5-dimethoxyphenyl)-1,4-diazepane
CID 64942271
1-(5-bromo-2-methoxyphenyl)-3-butan-2-yl-1,4-diazepane
CID 64945226

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane (CID 64942519) is 3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane is CCC(C)C1CN(c2ccccc2F)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane?
The InChIKey is OZARHIGZHRBHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2/c1-3-12(2)14-11-18(10-6-9-17-14)15-8-5-4-7-13(15)16/h4-5,7-8,12,14,17H,3,6,9-11H2,1-2H3.
What are the key properties of 3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane?
3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane has a molecular weight of 250.36 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane is sourced from PubChem (CID 64942519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).