1-(3-fluoropropyl)-3-(2-methylpropyl)-1,4-diazepane

C12H25FN2 — CID 81113598

IUPAC1-(3-fluoropropyl)-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(CCCF)CCCN1
InChIInChI=1S/C12H25FN2/c1-11(2)9-12-10-15(7-3-5-13)8-4-6-14-12/h11-12,14H,3-10H2,1-2H3
InChIKeyDEPMPIYQFASGBN-UHFFFAOYSA-N
MW216.34 g/mol
LogP2.06
Rot. Bonds5

About 1-(3-fluoropropyl)-3-(2-methylpropyl)-1,4-diazepane

1-(3-fluoropropyl)-3-(2-methylpropyl)-1,4-diazepane (PubChem CID 81113598) has the molecular formula C12H25FN2 and a molecular weight of 216.34 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-3-(2-methylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3-fluoropropyl)-3-(2-methylpropyl)-1,4-diazepane
PubChem CID81113598
Molecular FormulaC12H25FN2
Molecular Weight216.34 g/mol
Exact Mass216.20
IUPAC Name1-(3-fluoropropyl)-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(CCCF)CCCN1
InChIInChI=1S/C12H25FN2/c1-11(2)9-12-10-15(7-3-5-13)8-4-6-14-12/h11-12,14H,3-10H2,1-2H3
InChIKeyDEPMPIYQFASGBN-UHFFFAOYSA-N
XLogP2.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylpropyl)-1-(4-methylsulfanylbutyl)-1,4-diazepane
CID 113488331
1-(2-fluoroethyl)-3-(2-methylpropyl)piperazine
CID 80695147
1-[2-(2,2-difluoroethoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane
CID 114127986
1-[3-(2-methoxyethoxy)propyl]-3-(2-methylpropyl)-1,4-diazepane
CID 103414477
1-(3-fluoropropyl)-3-methyl-1,4-diazepane
CID 81113476
1-hexyl-3-(2-methylpropyl)piperazine
CID 64834623
3-(2-methylpropyl)-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane
CID 106432738
1-[(E)-3-chloroprop-2-enyl]-3-(2-methylpropyl)-1,4-diazepane
CID 107901910
1-[2-(2-fluorophenyl)ethyl]-3-(2-methylpropyl)-1,4-diazepane
CID 64942508
2-[3-(2-methylpropyl)piperazin-1-yl]ethanol
CID 112546379
1-[(1-cyclopropylcyclopropyl)methyl]-3-(2-methylpropyl)-1,4-diazepane
CID 114095560
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane
CID 64944188

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropropyl)-3-(2-methylpropyl)-1,4-diazepane?
The IUPAC name of 1-(3-fluoropropyl)-3-(2-methylpropyl)-1,4-diazepane (CID 81113598) is 1-(3-fluoropropyl)-3-(2-methylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-(3-fluoropropyl)-3-(2-methylpropyl)-1,4-diazepane?
The canonical SMILES for 1-(3-fluoropropyl)-3-(2-methylpropyl)-1,4-diazepane is CC(C)CC1CN(CCCF)CCCN1.
What is the InChIKey of 1-(3-fluoropropyl)-3-(2-methylpropyl)-1,4-diazepane?
The InChIKey is DEPMPIYQFASGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25FN2/c1-11(2)9-12-10-15(7-3-5-13)8-4-6-14-12/h11-12,14H,3-10H2,1-2H3.
What are the key properties of 1-(3-fluoropropyl)-3-(2-methylpropyl)-1,4-diazepane?
1-(3-fluoropropyl)-3-(2-methylpropyl)-1,4-diazepane has a molecular weight of 216.34 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-3-(2-methylpropyl)-1,4-diazepane is sourced from PubChem (CID 81113598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).