(5E)-1,2-ditert-butyl-5-(1-fluoroethylidene)azepane

C16H30FN — CID 175612271

IUPAC(5E)-1,2-ditert-butyl-5-(1-fluoroethylidene)azepane
SMILESC/C(F)=C1/CCC(C(C)(C)C)N(C(C)(C)C)CC1
InChIInChI=1S/C16H30FN/c1-12(17)13-8-9-14(15(2,3)4)18(11-10-13)16(5,6)7/h14H,8-11H2,1-7H3/b13-12+
InChIKeyFOVAENXNPSKEFN-OUKQBFOZSA-N
MW255.42 g/mol
LogP4.93
Rot. Bonds

About (5E)-1,2-ditert-butyl-5-(1-fluoroethylidene)azepane

(5E)-1,2-ditert-butyl-5-(1-fluoroethylidene)azepane (PubChem CID 175612271) has the molecular formula C16H30FN and a molecular weight of 255.42 g/mol. Its IUPAC name is (5E)-1,2-ditert-butyl-5-(1-fluoroethylidene)azepane.

Molecular Properties

Compound Name(5E)-1,2-ditert-butyl-5-(1-fluoroethylidene)azepane
PubChem CID175612271
Molecular FormulaC16H30FN
Molecular Weight255.42 g/mol
Exact Mass255.24
IUPAC Name(5E)-1,2-ditert-butyl-5-(1-fluoroethylidene)azepane
SMILESC/C(F)=C1/CCC(C(C)(C)C)N(C(C)(C)C)CC1
InChIInChI=1S/C16H30FN/c1-12(17)13-8-9-14(15(2,3)4)18(11-10-13)16(5,6)7/h14H,8-11H2,1-7H3/b13-12+
InChIKeyFOVAENXNPSKEFN-OUKQBFOZSA-N
XLogP4.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.42
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5E)-1,2-ditert-butyl-5-(1-fluoroethylidene)azepane?
The IUPAC name of (5E)-1,2-ditert-butyl-5-(1-fluoroethylidene)azepane (CID 175612271) is (5E)-1,2-ditert-butyl-5-(1-fluoroethylidene)azepane.
What is the SMILES notation for (5E)-1,2-ditert-butyl-5-(1-fluoroethylidene)azepane?
The canonical SMILES for (5E)-1,2-ditert-butyl-5-(1-fluoroethylidene)azepane is C/C(F)=C1/CCC(C(C)(C)C)N(C(C)(C)C)CC1.
What is the InChIKey of (5E)-1,2-ditert-butyl-5-(1-fluoroethylidene)azepane?
The InChIKey is FOVAENXNPSKEFN-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H30FN/c1-12(17)13-8-9-14(15(2,3)4)18(11-10-13)16(5,6)7/h14H,8-11H2,1-7H3/b13-12+.
What are the key properties of (5E)-1,2-ditert-butyl-5-(1-fluoroethylidene)azepane?
(5E)-1,2-ditert-butyl-5-(1-fluoroethylidene)azepane has a molecular weight of 255.42 g/mol, XLogP of 4.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1,2-ditert-butyl-5-(1-fluoroethylidene)azepane is sourced from PubChem (CID 175612271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).