3-cyclopropyl-1-(3-fluoropropyl)-3,7-dimethyl-1,4-diazepane

C13H25FN2 — CID 81113127

IUPAC3-cyclopropyl-1-(3-fluoropropyl)-3,7-dimethyl-1,4-diazepane
SMILESCC1CCNC(C)(C2CC2)CN1CCCF
InChIInChI=1S/C13H25FN2/c1-11-6-8-15-13(2,12-4-5-12)10-16(11)9-3-7-14/h11-12,15H,3-10H2,1-2H3
InChIKeyKGRXJGLNIQXHSE-UHFFFAOYSA-N
MW228.35 g/mol
LogP2.20
Rot. Bonds4

About 3-cyclopropyl-1-(3-fluoropropyl)-3,7-dimethyl-1,4-diazepane

3-cyclopropyl-1-(3-fluoropropyl)-3,7-dimethyl-1,4-diazepane (PubChem CID 81113127) has the molecular formula C13H25FN2 and a molecular weight of 228.35 g/mol. Its IUPAC name is 3-cyclopropyl-1-(3-fluoropropyl)-3,7-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-1-(3-fluoropropyl)-3,7-dimethyl-1,4-diazepane
PubChem CID81113127
Molecular FormulaC13H25FN2
Molecular Weight228.35 g/mol
Exact Mass228.20
IUPAC Name3-cyclopropyl-1-(3-fluoropropyl)-3,7-dimethyl-1,4-diazepane
SMILESCC1CCNC(C)(C2CC2)CN1CCCF
InChIInChI=1S/C13H25FN2/c1-11-6-8-15-13(2,12-4-5-12)10-16(11)9-3-7-14/h11-12,15H,3-10H2,1-2H3
InChIKeyKGRXJGLNIQXHSE-UHFFFAOYSA-N
XLogP2.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(3-fluoropropyl)-3,7-dimethyl-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-1-(3-fluoropropyl)-3,7-dimethyl-1,4-diazepane (CID 81113127) is 3-cyclopropyl-1-(3-fluoropropyl)-3,7-dimethyl-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-1-(3-fluoropropyl)-3,7-dimethyl-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-1-(3-fluoropropyl)-3,7-dimethyl-1,4-diazepane is CC1CCNC(C)(C2CC2)CN1CCCF.
What is the InChIKey of 3-cyclopropyl-1-(3-fluoropropyl)-3,7-dimethyl-1,4-diazepane?
The InChIKey is KGRXJGLNIQXHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FN2/c1-11-6-8-15-13(2,12-4-5-12)10-16(11)9-3-7-14/h11-12,15H,3-10H2,1-2H3.
What are the key properties of 3-cyclopropyl-1-(3-fluoropropyl)-3,7-dimethyl-1,4-diazepane?
3-cyclopropyl-1-(3-fluoropropyl)-3,7-dimethyl-1,4-diazepane has a molecular weight of 228.35 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(3-fluoropropyl)-3,7-dimethyl-1,4-diazepane is sourced from PubChem (CID 81113127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).