3,4-ditert-butyl-6-fluoro-6-methyl-1,4-oxazepane

C14H28FNO — CID 175612289

IUPAC3,4-ditert-butyl-6-fluoro-6-methyl-1,4-oxazepane
SMILESCC1(F)COCC(C(C)(C)C)N(C(C)(C)C)C1
InChIInChI=1S/C14H28FNO/c1-12(2,3)11-8-17-10-14(7,15)9-16(11)13(4,5)6/h11H,8-10H2,1-7H3
InChIKeyVEPWYFAGIDJAMN-UHFFFAOYSA-N
MW245.38 g/mol
LogP3.26
Rot. Bonds

About 3,4-ditert-butyl-6-fluoro-6-methyl-1,4-oxazepane

3,4-ditert-butyl-6-fluoro-6-methyl-1,4-oxazepane (PubChem CID 175612289) has the molecular formula C14H28FNO and a molecular weight of 245.38 g/mol. Its IUPAC name is 3,4-ditert-butyl-6-fluoro-6-methyl-1,4-oxazepane.

Molecular Properties

Compound Name3,4-ditert-butyl-6-fluoro-6-methyl-1,4-oxazepane
PubChem CID175612289
Molecular FormulaC14H28FNO
Molecular Weight245.38 g/mol
Exact Mass245.22
IUPAC Name3,4-ditert-butyl-6-fluoro-6-methyl-1,4-oxazepane
SMILESCC1(F)COCC(C(C)(C)C)N(C(C)(C)C)C1
InChIInChI=1S/C14H28FNO/c1-12(2,3)11-8-17-10-14(7,15)9-16(11)13(4,5)6/h11H,8-10H2,1-7H3
InChIKeyVEPWYFAGIDJAMN-UHFFFAOYSA-N
XLogP3.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-6-fluoro-6-methyl-1,4-oxazepane?
The IUPAC name of 3,4-ditert-butyl-6-fluoro-6-methyl-1,4-oxazepane (CID 175612289) is 3,4-ditert-butyl-6-fluoro-6-methyl-1,4-oxazepane.
What is the SMILES notation for 3,4-ditert-butyl-6-fluoro-6-methyl-1,4-oxazepane?
The canonical SMILES for 3,4-ditert-butyl-6-fluoro-6-methyl-1,4-oxazepane is CC1(F)COCC(C(C)(C)C)N(C(C)(C)C)C1.
What is the InChIKey of 3,4-ditert-butyl-6-fluoro-6-methyl-1,4-oxazepane?
The InChIKey is VEPWYFAGIDJAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28FNO/c1-12(2,3)11-8-17-10-14(7,15)9-16(11)13(4,5)6/h11H,8-10H2,1-7H3.
What are the key properties of 3,4-ditert-butyl-6-fluoro-6-methyl-1,4-oxazepane?
3,4-ditert-butyl-6-fluoro-6-methyl-1,4-oxazepane has a molecular weight of 245.38 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-6-fluoro-6-methyl-1,4-oxazepane is sourced from PubChem (CID 175612289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).