(2Z)-2-[[(3S)-1-(2,2-difluoroethyl)-3-methylazepan-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile

C17H26F2N2O — CID 135194487

IUPAC(2Z)-2-[[(3S)-1-(2,2-difluoroethyl)-3-methylazepan-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C\[C@]1(C)CCCCN(CC(F)F)C1
InChIInChI=1S/C17H26F2N2O/c1-16(2,3)15(22)13(10-20)9-17(4)7-5-6-8-21(12-17)11-14(18)19/h9,14H,5-8,11-12H2,1-4H3/b13-9-/t17-/m0/s1
InChIKeyDARJECHNZXVJRF-GQPJMJRUSA-N
MW312.40 g/mol
LogP3.81
Rot. Bonds4

About (2Z)-2-[[(3S)-1-(2,2-difluoroethyl)-3-methylazepan-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile

(2Z)-2-[[(3S)-1-(2,2-difluoroethyl)-3-methylazepan-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 135194487) has the molecular formula C17H26F2N2O and a molecular weight of 312.40 g/mol. Its IUPAC name is (2Z)-2-[[(3S)-1-(2,2-difluoroethyl)-3-methylazepan-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2Z)-2-[[(3S)-1-(2,2-difluoroethyl)-3-methylazepan-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID135194487
Molecular FormulaC17H26F2N2O
Molecular Weight312.40 g/mol
Exact Mass312.20
IUPAC Name(2Z)-2-[[(3S)-1-(2,2-difluoroethyl)-3-methylazepan-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C\[C@]1(C)CCCCN(CC(F)F)C1
InChIInChI=1S/C17H26F2N2O/c1-16(2,3)15(22)13(10-20)9-17(4)7-5-6-8-21(12-17)11-14(18)19/h9,14H,5-8,11-12H2,1-4H3/b13-9-/t17-/m0/s1
InChIKeyDARJECHNZXVJRF-GQPJMJRUSA-N
XLogP3.81
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[(3S)-1-(2,2-difluoroethyl)-3-methylazepan-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of (2Z)-2-[[(3S)-1-(2,2-difluoroethyl)-3-methylazepan-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 135194487) is (2Z)-2-[[(3S)-1-(2,2-difluoroethyl)-3-methylazepan-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for (2Z)-2-[[(3S)-1-(2,2-difluoroethyl)-3-methylazepan-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for (2Z)-2-[[(3S)-1-(2,2-difluoroethyl)-3-methylazepan-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C)C(=O)/C(C#N)=C\[C@]1(C)CCCCN(CC(F)F)C1.
What is the InChIKey of (2Z)-2-[[(3S)-1-(2,2-difluoroethyl)-3-methylazepan-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is DARJECHNZXVJRF-GQPJMJRUSA-N. The full InChI is InChI=1S/C17H26F2N2O/c1-16(2,3)15(22)13(10-20)9-17(4)7-5-6-8-21(12-17)11-14(18)19/h9,14H,5-8,11-12H2,1-4H3/b13-9-/t17-/m0/s1.
What are the key properties of (2Z)-2-[[(3S)-1-(2,2-difluoroethyl)-3-methylazepan-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
(2Z)-2-[[(3S)-1-(2,2-difluoroethyl)-3-methylazepan-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 312.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[(3S)-1-(2,2-difluoroethyl)-3-methylazepan-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 135194487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).