(4Z)-4-[(3,5-difluorophenyl)methylidene]azepane;hydrochloride

C13H16ClF2N — CID 126844668

IUPAC(4Z)-4-[(3,5-difluorophenyl)methylidene]azepane;hydrochloride
SMILESCl.Fc1cc(F)cc(/C=C2/CCCNCC2)c1
InChIInChI=1S/C13H15F2N.ClH/c14-12-7-11(8-13(15)9-12)6-10-2-1-4-16-5-3-10;/h6-9,16H,1-5H2;1H/b10-6-;
InChIKeyINZSDDZECYCWNP-OTUCAILMSA-N
MW259.73 g/mol
LogP3.54
Rot. Bonds1

About (4Z)-4-[(3,5-difluorophenyl)methylidene]azepane;hydrochloride

(4Z)-4-[(3,5-difluorophenyl)methylidene]azepane;hydrochloride (PubChem CID 126844668) has the molecular formula C13H16ClF2N and a molecular weight of 259.73 g/mol. Its IUPAC name is (4Z)-4-[(3,5-difluorophenyl)methylidene]azepane;hydrochloride.

Molecular Properties

Compound Name(4Z)-4-[(3,5-difluorophenyl)methylidene]azepane;hydrochloride
PubChem CID126844668
Molecular FormulaC13H16ClF2N
Molecular Weight259.73 g/mol
Exact Mass259.09
IUPAC Name(4Z)-4-[(3,5-difluorophenyl)methylidene]azepane;hydrochloride
SMILESCl.Fc1cc(F)cc(/C=C2/CCCNCC2)c1
InChIInChI=1S/C13H15F2N.ClH/c14-12-7-11(8-13(15)9-12)6-10-2-1-4-16-5-3-10;/h6-9,16H,1-5H2;1H/b10-6-;
InChIKeyINZSDDZECYCWNP-OTUCAILMSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-difluorophenyl)methylidene]azepane;hydrochloride?
The IUPAC name of (4Z)-4-[(3,5-difluorophenyl)methylidene]azepane;hydrochloride (CID 126844668) is (4Z)-4-[(3,5-difluorophenyl)methylidene]azepane;hydrochloride.
What is the SMILES notation for (4Z)-4-[(3,5-difluorophenyl)methylidene]azepane;hydrochloride?
The canonical SMILES for (4Z)-4-[(3,5-difluorophenyl)methylidene]azepane;hydrochloride is Cl.Fc1cc(F)cc(/C=C2/CCCNCC2)c1.
What is the InChIKey of (4Z)-4-[(3,5-difluorophenyl)methylidene]azepane;hydrochloride?
The InChIKey is INZSDDZECYCWNP-OTUCAILMSA-N. The full InChI is InChI=1S/C13H15F2N.ClH/c14-12-7-11(8-13(15)9-12)6-10-2-1-4-16-5-3-10;/h6-9,16H,1-5H2;1H/b10-6-;.
What are the key properties of (4Z)-4-[(3,5-difluorophenyl)methylidene]azepane;hydrochloride?
(4Z)-4-[(3,5-difluorophenyl)methylidene]azepane;hydrochloride has a molecular weight of 259.73 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,5-difluorophenyl)methylidene]azepane;hydrochloride is sourced from PubChem (CID 126844668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).