3-cyclopropyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane

C11H19F3N2 — CID 64871225

IUPAC3-cyclopropyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCC1CCNC(C2CC2)CN1CC(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-8-4-5-15-10(9-2-3-9)6-16(8)7-11(12,13)14/h8-10,15H,2-7H2,1H3
InChIKeyFUIZISNBVKORBN-UHFFFAOYSA-N
MW236.28 g/mol
LogP2.01
Rot. Bonds2

About 3-cyclopropyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane

3-cyclopropyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane (PubChem CID 64871225) has the molecular formula C11H19F3N2 and a molecular weight of 236.28 g/mol. Its IUPAC name is 3-cyclopropyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane
PubChem CID64871225
Molecular FormulaC11H19F3N2
Molecular Weight236.28 g/mol
Exact Mass236.15
IUPAC Name3-cyclopropyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCC1CCNC(C2CC2)CN1CC(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-8-4-5-15-10(9-2-3-9)6-16(8)7-11(12,13)14/h8-10,15H,2-7H2,1H3
InChIKeyFUIZISNBVKORBN-UHFFFAOYSA-N
XLogP2.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane (CID 64871225) is 3-cyclopropyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane is CC1CCNC(C2CC2)CN1CC(F)(F)F.
What is the InChIKey of 3-cyclopropyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane?
The InChIKey is FUIZISNBVKORBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2/c1-8-4-5-15-10(9-2-3-9)6-16(8)7-11(12,13)14/h8-10,15H,2-7H2,1H3.
What are the key properties of 3-cyclopropyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane?
3-cyclopropyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane has a molecular weight of 236.28 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane is sourced from PubChem (CID 64871225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).