1-[(3,3-difluorocyclopentyl)methyl]-3-propyl-1,4-diazepane

C14H26F2N2 — CID 114225362

IUPAC1-[(3,3-difluorocyclopentyl)methyl]-3-propyl-1,4-diazepane
SMILESCCCC1CN(CC2CCC(F)(F)C2)CCCN1
InChIInChI=1S/C14H26F2N2/c1-2-4-13-11-18(8-3-7-17-13)10-12-5-6-14(15,16)9-12/h12-13,17H,2-11H2,1H3
InChIKeyZXOIFZVQKHVKIL-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.89
Rot. Bonds4

About 1-[(3,3-difluorocyclopentyl)methyl]-3-propyl-1,4-diazepane

1-[(3,3-difluorocyclopentyl)methyl]-3-propyl-1,4-diazepane (PubChem CID 114225362) has the molecular formula C14H26F2N2 and a molecular weight of 260.37 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclopentyl)methyl]-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3,3-difluorocyclopentyl)methyl]-3-propyl-1,4-diazepane
PubChem CID114225362
Molecular FormulaC14H26F2N2
Molecular Weight260.37 g/mol
Exact Mass260.21
IUPAC Name1-[(3,3-difluorocyclopentyl)methyl]-3-propyl-1,4-diazepane
SMILESCCCC1CN(CC2CCC(F)(F)C2)CCCN1
InChIInChI=1S/C14H26F2N2/c1-2-4-13-11-18(8-3-7-17-13)10-12-5-6-14(15,16)9-12/h12-13,17H,2-11H2,1H3
InChIKeyZXOIFZVQKHVKIL-UHFFFAOYSA-N
XLogP2.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluorocyclopentyl)methyl]-3-propyl-1,4-diazepane?
The IUPAC name of 1-[(3,3-difluorocyclopentyl)methyl]-3-propyl-1,4-diazepane (CID 114225362) is 1-[(3,3-difluorocyclopentyl)methyl]-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-[(3,3-difluorocyclopentyl)methyl]-3-propyl-1,4-diazepane?
The canonical SMILES for 1-[(3,3-difluorocyclopentyl)methyl]-3-propyl-1,4-diazepane is CCCC1CN(CC2CCC(F)(F)C2)CCCN1.
What is the InChIKey of 1-[(3,3-difluorocyclopentyl)methyl]-3-propyl-1,4-diazepane?
The InChIKey is ZXOIFZVQKHVKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2N2/c1-2-4-13-11-18(8-3-7-17-13)10-12-5-6-14(15,16)9-12/h12-13,17H,2-11H2,1H3.
What are the key properties of 1-[(3,3-difluorocyclopentyl)methyl]-3-propyl-1,4-diazepane?
1-[(3,3-difluorocyclopentyl)methyl]-3-propyl-1,4-diazepane has a molecular weight of 260.37 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluorocyclopentyl)methyl]-3-propyl-1,4-diazepane is sourced from PubChem (CID 114225362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).