1-(2,2-difluoroethyl)-4-methyl-1,4-diazepane

C8H16F2N2 — CID 129297477

IUPAC1-(2,2-difluoroethyl)-4-methyl-1,4-diazepane
SMILESCN1CCCN(CC(F)F)CC1
InChIInChI=1S/C8H16F2N2/c1-11-3-2-4-12(6-5-11)7-8(9)10/h8H,2-7H2,1H3
InChIKeyYQPXRXJNEABCCC-UHFFFAOYSA-N
MW178.23 g/mol
LogP0.89
Rot. Bonds2

About 1-(2,2-difluoroethyl)-4-methyl-1,4-diazepane

1-(2,2-difluoroethyl)-4-methyl-1,4-diazepane (PubChem CID 129297477) has the molecular formula C8H16F2N2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-methyl-1,4-diazepane
PubChem CID129297477
Molecular FormulaC8H16F2N2
Molecular Weight178.23 g/mol
Exact Mass178.13
IUPAC Name1-(2,2-difluoroethyl)-4-methyl-1,4-diazepane
SMILESCN1CCCN(CC(F)F)CC1
InChIInChI=1S/C8H16F2N2/c1-11-3-2-4-12(6-5-11)7-8(9)10/h8H,2-7H2,1H3
InChIKeyYQPXRXJNEABCCC-UHFFFAOYSA-N
XLogP0.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,2-difluoroethyl)-4-methylpiperazine
CID 76646739
1-methyl-4-(2-methylpropyl)-1,4-diazepane
CID 58719890
3-(2,2-difluoroethyl)-9-methyl-3,9-diazaspiro[5.5]undecane
CID 159839871
1-methyl-4-(pyrrolidin-1-ylmethyl)-1,4-diazepane
CID 18541096
N-ethyl-1-(4-methyl-1,4-diazepan-1-yl)butan-2-amine
CID 62038004
1,4,8,12-tetramethyl-1,4,8,12-tetrazacyclopentadecane
CID 15198794
1,4,7-trimethyl-1,4,7-triazecane
CID 15461213
1-methyl-4-(2-methylpropyl)piperazine
CID 20562082
1-(4-methyl-1,4-diazepan-1-yl)-3-propan-2-yloxypropan-2-ol
CID 53369436
1-(4-methyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-2-amine
CID 102550722
1-[(1-fluorocyclopropyl)methyl]-4-methyl-1,4-diazepane
CID 131201174
2-methyl-3-(4-methyl-1,4-diazepan-1-yl)propanimidamide
CID 43368064

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-4-methyl-1,4-diazepane?
The IUPAC name of 1-(2,2-difluoroethyl)-4-methyl-1,4-diazepane (CID 129297477) is 1-(2,2-difluoroethyl)-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-methyl-1,4-diazepane?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-methyl-1,4-diazepane is CN1CCCN(CC(F)F)CC1.
What is the InChIKey of 1-(2,2-difluoroethyl)-4-methyl-1,4-diazepane?
The InChIKey is YQPXRXJNEABCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2/c1-11-3-2-4-12(6-5-11)7-8(9)10/h8H,2-7H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-4-methyl-1,4-diazepane?
1-(2,2-difluoroethyl)-4-methyl-1,4-diazepane has a molecular weight of 178.23 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-methyl-1,4-diazepane is sourced from PubChem (CID 129297477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).