1-[2-(2,2-difluorocyclopropyl)ethyl]-4-phenyl-1,4-diazepane

C16H22F2N2 — CID 131895923

IUPAC1-[2-(2,2-difluorocyclopropyl)ethyl]-4-phenyl-1,4-diazepane
SMILESFC1(F)CC1CCN1CCCN(c2ccccc2)CC1
InChIInChI=1S/C16H22F2N2/c17-16(18)13-14(16)7-10-19-8-4-9-20(12-11-19)15-5-2-1-3-6-15/h1-3,5-6,14H,4,7-13H2
InChIKeyRNAKISIABBDHMG-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.24
Rot. Bonds4

About 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-phenyl-1,4-diazepane

1-[2-(2,2-difluorocyclopropyl)ethyl]-4-phenyl-1,4-diazepane (PubChem CID 131895923) has the molecular formula C16H22F2N2 and a molecular weight of 280.36 g/mol. Its IUPAC name is 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(2,2-difluorocyclopropyl)ethyl]-4-phenyl-1,4-diazepane
PubChem CID131895923
Molecular FormulaC16H22F2N2
Molecular Weight280.36 g/mol
Exact Mass280.18
IUPAC Name1-[2-(2,2-difluorocyclopropyl)ethyl]-4-phenyl-1,4-diazepane
SMILESFC1(F)CC1CCN1CCCN(c2ccccc2)CC1
InChIInChI=1S/C16H22F2N2/c17-16(18)13-14(16)7-10-19-8-4-9-20(12-11-19)15-5-2-1-3-6-15/h1-3,5-6,14H,4,7-13H2
InChIKeyRNAKISIABBDHMG-UHFFFAOYSA-N
XLogP3.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-phenyl-1,4-diazepane?
The IUPAC name of 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-phenyl-1,4-diazepane (CID 131895923) is 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-phenyl-1,4-diazepane.
What is the SMILES notation for 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-phenyl-1,4-diazepane?
The canonical SMILES for 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-phenyl-1,4-diazepane is FC1(F)CC1CCN1CCCN(c2ccccc2)CC1.
What is the InChIKey of 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-phenyl-1,4-diazepane?
The InChIKey is RNAKISIABBDHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2/c17-16(18)13-14(16)7-10-19-8-4-9-20(12-11-19)15-5-2-1-3-6-15/h1-3,5-6,14H,4,7-13H2.
What are the key properties of 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-phenyl-1,4-diazepane?
1-[2-(2,2-difluorocyclopropyl)ethyl]-4-phenyl-1,4-diazepane has a molecular weight of 280.36 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-phenyl-1,4-diazepane is sourced from PubChem (CID 131895923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).