(Z)-1-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-amine

C12H18FN — CID 167073770

IUPAC(Z)-1-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-amine
SMILESC/C=C\C(N)C1C(C)=CC(F)=CC1C
InChIInChI=1S/C12H18FN/c1-4-5-11(14)12-8(2)6-10(13)7-9(12)3/h4-8,11-12H,14H2,1-3H3/b5-4-
InChIKeyQCLMYGCPFZEDGH-PLNGDYQASA-N
MW195.28 g/mol
LogP2.96
Rot. Bonds2

About (Z)-1-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-amine

(Z)-1-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-amine (PubChem CID 167073770) has the molecular formula C12H18FN and a molecular weight of 195.28 g/mol. Its IUPAC name is (Z)-1-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-amine.

Molecular Properties

Compound Name(Z)-1-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-amine
PubChem CID167073770
Molecular FormulaC12H18FN
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC Name(Z)-1-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-amine
SMILESC/C=C\C(N)C1C(C)=CC(F)=CC1C
InChIInChI=1S/C12H18FN/c1-4-5-11(14)12-8(2)6-10(13)7-9(12)3/h4-8,11-12H,14H2,1-3H3/b5-4-
InChIKeyQCLMYGCPFZEDGH-PLNGDYQASA-N
XLogP2.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
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 (Z)-1-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-amine?
The IUPAC name of (Z)-1-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-amine (CID 167073770) is (Z)-1-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-amine.
What is the SMILES notation for (Z)-1-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-amine?
The canonical SMILES for (Z)-1-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-amine is C/C=C\C(N)C1C(C)=CC(F)=CC1C.
What is the InChIKey of (Z)-1-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-amine?
The InChIKey is QCLMYGCPFZEDGH-PLNGDYQASA-N. The full InChI is InChI=1S/C12H18FN/c1-4-5-11(14)12-8(2)6-10(13)7-9(12)3/h4-8,11-12H,14H2,1-3H3/b5-4-.
What are the key properties of (Z)-1-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-amine?
(Z)-1-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-amine has a molecular weight of 195.28 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-amine is sourced from PubChem (CID 167073770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).