(7Z)-3-fluoro-3,6-dimethyl-6-propan-2-ylazocine

C12H18FN — CID 174177002

IUPAC(7Z)-3-fluoro-3,6-dimethyl-6-propan-2-ylazocine
SMILESCC(C)C1(C)C=CC(C)(F)/C=N\C=C/1
InChIInChI=1S/C12H18FN/c1-10(2)11(3)5-6-12(4,13)9-14-8-7-11/h5-10H,1-4H3/b6-5?,8-7-,14-9-
InChIKeyIKCKHCISIWJYQK-ROBOGZAOSA-N
MW195.28 g/mol
LogP3.53
Rot. Bonds1

About (7Z)-3-fluoro-3,6-dimethyl-6-propan-2-ylazocine

(7Z)-3-fluoro-3,6-dimethyl-6-propan-2-ylazocine (PubChem CID 174177002) has the molecular formula C12H18FN and a molecular weight of 195.28 g/mol. Its IUPAC name is (7Z)-3-fluoro-3,6-dimethyl-6-propan-2-ylazocine.

Molecular Properties

Compound Name(7Z)-3-fluoro-3,6-dimethyl-6-propan-2-ylazocine
PubChem CID174177002
Molecular FormulaC12H18FN
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC Name(7Z)-3-fluoro-3,6-dimethyl-6-propan-2-ylazocine
SMILESCC(C)C1(C)C=CC(C)(F)/C=N\C=C/1
InChIInChI=1S/C12H18FN/c1-10(2)11(3)5-6-12(4,13)9-14-8-7-11/h5-10H,1-4H3/b6-5?,8-7-,14-9-
InChIKeyIKCKHCISIWJYQK-ROBOGZAOSA-N
XLogP3.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7Z)-3-fluoro-3,6-dimethyl-6-propan-2-ylazocine?
The IUPAC name of (7Z)-3-fluoro-3,6-dimethyl-6-propan-2-ylazocine (CID 174177002) is (7Z)-3-fluoro-3,6-dimethyl-6-propan-2-ylazocine.
What is the SMILES notation for (7Z)-3-fluoro-3,6-dimethyl-6-propan-2-ylazocine?
The canonical SMILES for (7Z)-3-fluoro-3,6-dimethyl-6-propan-2-ylazocine is CC(C)C1(C)C=CC(C)(F)/C=N\C=C/1.
What is the InChIKey of (7Z)-3-fluoro-3,6-dimethyl-6-propan-2-ylazocine?
The InChIKey is IKCKHCISIWJYQK-ROBOGZAOSA-N. The full InChI is InChI=1S/C12H18FN/c1-10(2)11(3)5-6-12(4,13)9-14-8-7-11/h5-10H,1-4H3/b6-5?,8-7-,14-9-.
What are the key properties of (7Z)-3-fluoro-3,6-dimethyl-6-propan-2-ylazocine?
(7Z)-3-fluoro-3,6-dimethyl-6-propan-2-ylazocine has a molecular weight of 195.28 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-3-fluoro-3,6-dimethyl-6-propan-2-ylazocine is sourced from PubChem (CID 174177002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).