1-tert-butyl-4-ethyl-6,6-difluoro-1,4-diazepane

C11H22F2N2 — CID 164709883

IUPAC1-tert-butyl-4-ethyl-6,6-difluoro-1,4-diazepane
SMILESCCN1CCN(C(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C11H22F2N2/c1-5-14-6-7-15(10(2,3)4)9-11(12,13)8-14/h5-9H2,1-4H3
InChIKeyJCGLAKVDPGVGHF-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.06
Rot. Bonds1

About 1-tert-butyl-4-ethyl-6,6-difluoro-1,4-diazepane

1-tert-butyl-4-ethyl-6,6-difluoro-1,4-diazepane (PubChem CID 164709883) has the molecular formula C11H22F2N2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-tert-butyl-4-ethyl-6,6-difluoro-1,4-diazepane.

Molecular Properties

Compound Name1-tert-butyl-4-ethyl-6,6-difluoro-1,4-diazepane
PubChem CID164709883
Molecular FormulaC11H22F2N2
Molecular Weight220.31 g/mol
Exact Mass220.18
IUPAC Name1-tert-butyl-4-ethyl-6,6-difluoro-1,4-diazepane
SMILESCCN1CCN(C(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C11H22F2N2/c1-5-14-6-7-15(10(2,3)4)9-11(12,13)8-14/h5-9H2,1-4H3
InChIKeyJCGLAKVDPGVGHF-UHFFFAOYSA-N
XLogP2.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N,1,4,6-pentamethyl-1,4-diazepan-6-amine
CID 11858876
1,4-Bis(2-fluoroethyl)-6-methyl-1,4-diazepane
CID 57640213
6,6-Difluoro-1-methyl-4-propan-2-yl-1,4-diazepane
CID 58115761
1-Tert-butyl-4-(2-fluoroethyl)-1,4-diazepane
CID 58311670
1-Methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 67472787
6,6-Difluoro-1,4-dimethyl-1,4-diazepane
CID 68188973
1-Tert-butyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 68250446
1-Ethyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 68329093
1-Ethyl-6,6-difluoro-4-methyl-1,4-diazepane
CID 89176529
1-Ethyl-4-(2-fluoroethyl)-1,4-diazepane
CID 89256601
6,6-Difluoro-1,4-di(propan-2-yl)-1,4-diazepane
CID 117849006
1-(2-Fluoroethyl)-4-methyl-1,4-diazepane
CID 123186695

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-ethyl-6,6-difluoro-1,4-diazepane?
The IUPAC name of 1-tert-butyl-4-ethyl-6,6-difluoro-1,4-diazepane (CID 164709883) is 1-tert-butyl-4-ethyl-6,6-difluoro-1,4-diazepane.
What is the SMILES notation for 1-tert-butyl-4-ethyl-6,6-difluoro-1,4-diazepane?
The canonical SMILES for 1-tert-butyl-4-ethyl-6,6-difluoro-1,4-diazepane is CCN1CCN(C(C)(C)C)CC(F)(F)C1.
What is the InChIKey of 1-tert-butyl-4-ethyl-6,6-difluoro-1,4-diazepane?
The InChIKey is JCGLAKVDPGVGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F2N2/c1-5-14-6-7-15(10(2,3)4)9-11(12,13)8-14/h5-9H2,1-4H3.
What are the key properties of 1-tert-butyl-4-ethyl-6,6-difluoro-1,4-diazepane?
1-tert-butyl-4-ethyl-6,6-difluoro-1,4-diazepane has a molecular weight of 220.31 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-ethyl-6,6-difluoro-1,4-diazepane is sourced from PubChem (CID 164709883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).