1-(2,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane

C13H18F2N2 — CID 64943692

IUPAC1-(2,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane
SMILESCC1(C)CN(c2ccc(F)cc2F)CCCN1
InChIInChI=1S/C13H18F2N2/c1-13(2)9-17(7-3-6-16-13)12-5-4-10(14)8-11(12)15/h4-5,8,16H,3,6-7,9H2,1-2H3
InChIKeyDCTCINIFQFDBBX-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.54
Rot. Bonds1

About 1-(2,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane

1-(2,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane (PubChem CID 64943692) has the molecular formula C13H18F2N2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane
PubChem CID64943692
Molecular FormulaC13H18F2N2
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name1-(2,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane
SMILESCC1(C)CN(c2ccc(F)cc2F)CCCN1
InChIInChI=1S/C13H18F2N2/c1-13(2)9-17(7-3-6-16-13)12-5-4-10(14)8-11(12)15/h4-5,8,16H,3,6-7,9H2,1-2H3
InChIKeyDCTCINIFQFDBBX-UHFFFAOYSA-N
XLogP2.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane?
The IUPAC name of 1-(2,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane (CID 64943692) is 1-(2,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane?
The canonical SMILES for 1-(2,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane is CC1(C)CN(c2ccc(F)cc2F)CCCN1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane?
The InChIKey is DCTCINIFQFDBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2/c1-13(2)9-17(7-3-6-16-13)12-5-4-10(14)8-11(12)15/h4-5,8,16H,3,6-7,9H2,1-2H3.
What are the key properties of 1-(2,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane?
1-(2,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane has a molecular weight of 240.30 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane is sourced from PubChem (CID 64943692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).