1-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,4-diazepane

C12H24F2N2O — CID 114127972

IUPAC1-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,4-diazepane
SMILESCC(C)C1CN(CCOCC(F)F)CCCN1
InChIInChI=1S/C12H24F2N2O/c1-10(2)11-8-16(5-3-4-15-11)6-7-17-9-12(13)14/h10-12,15H,3-9H2,1-2H3
InChIKeyCEDBXVVNSXTFHK-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.59
Rot. Bonds6

About 1-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,4-diazepane

1-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,4-diazepane (PubChem CID 114127972) has the molecular formula C12H24F2N2O and a molecular weight of 250.33 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,4-diazepane
PubChem CID114127972
Molecular FormulaC12H24F2N2O
Molecular Weight250.33 g/mol
Exact Mass250.19
IUPAC Name1-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,4-diazepane
SMILESCC(C)C1CN(CCOCC(F)F)CCCN1
InChIInChI=1S/C12H24F2N2O/c1-10(2)11-8-16(5-3-4-15-11)6-7-17-9-12(13)14/h10-12,15H,3-9H2,1-2H3
InChIKeyCEDBXVVNSXTFHK-UHFFFAOYSA-N
XLogP1.59
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,2-difluoroethoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane
CID 114127986
1-(4-methoxybutyl)-3-propan-2-yl-1,4-diazepane
CID 64949735
(3S)-1-ethyl-3-propan-2-yl-1,4-diazepane
CID 94982687
1-ethyl-3-propan-2-yl-1,4-diazepane
CID 64857058
3-propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine
CID 64834410
1-(2-phenoxyethyl)-3-propan-2-yl-1,4-diazepane
CID 64856673
3-butan-2-yl-1-(2-butoxyethyl)-1,4-diazepane
CID 64858228
3-butan-2-yl-1-(3-ethoxypropyl)-1,4-diazepane
CID 64944486
3-butan-2-yl-1-[3-(2-methoxyethoxy)propyl]-1,4-diazepane
CID 103414469
N-cyclopropyl-1-[2-(2,2-difluoroethoxy)ethyl]piperidin-3-amine
CID 114128506
1-[2-(oxolan-3-yl)ethyl]-3-propan-2-yl-1,4-diazepane
CID 114129866
1-(2-ethoxy-2-methylpropyl)-3-propan-2-yl-1,4-diazepane
CID 114944367

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,4-diazepane (CID 114127972) is 1-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,4-diazepane is CC(C)C1CN(CCOCC(F)F)CCCN1.
What is the InChIKey of 1-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,4-diazepane?
The InChIKey is CEDBXVVNSXTFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F2N2O/c1-10(2)11-8-16(5-3-4-15-11)6-7-17-9-12(13)14/h10-12,15H,3-9H2,1-2H3.
What are the key properties of 1-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,4-diazepane?
1-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,4-diazepane has a molecular weight of 250.33 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 114127972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).