(E)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylbut-2-en-1-amine

C12H18FN — CID 143371488

IUPAC(E)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylbut-2-en-1-amine
SMILESC/C=C(\C)C(N)C1C=CC(F)=CC1C
InChIInChI=1S/C12H18FN/c1-4-8(2)12(14)11-6-5-10(13)7-9(11)3/h4-7,9,11-12H,14H2,1-3H3/b8-4+
InChIKeyFKYYUZPDTWYPCX-XBXARRHUSA-N
MW195.28 g/mol
LogP2.96
Rot. Bonds2

About (E)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylbut-2-en-1-amine

(E)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylbut-2-en-1-amine (PubChem CID 143371488) has the molecular formula C12H18FN and a molecular weight of 195.28 g/mol. Its IUPAC name is (E)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylbut-2-en-1-amine.

Molecular Properties

Compound Name(E)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylbut-2-en-1-amine
PubChem CID143371488
Molecular FormulaC12H18FN
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC Name(E)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylbut-2-en-1-amine
SMILESC/C=C(\C)C(N)C1C=CC(F)=CC1C
InChIInChI=1S/C12H18FN/c1-4-8(2)12(14)11-6-5-10(13)7-9(11)3/h4-7,9,11-12H,14H2,1-3H3/b8-4+
InChIKeyFKYYUZPDTWYPCX-XBXARRHUSA-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 (E)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylbut-2-en-1-amine?
The IUPAC name of (E)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylbut-2-en-1-amine (CID 143371488) is (E)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylbut-2-en-1-amine.
What is the SMILES notation for (E)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylbut-2-en-1-amine?
The canonical SMILES for (E)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylbut-2-en-1-amine is C/C=C(\C)C(N)C1C=CC(F)=CC1C.
What is the InChIKey of (E)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylbut-2-en-1-amine?
The InChIKey is FKYYUZPDTWYPCX-XBXARRHUSA-N. The full InChI is InChI=1S/C12H18FN/c1-4-8(2)12(14)11-6-5-10(13)7-9(11)3/h4-7,9,11-12H,14H2,1-3H3/b8-4+.
What are the key properties of (E)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylbut-2-en-1-amine?
(E)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylbut-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 (E)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylbut-2-en-1-amine is sourced from PubChem (CID 143371488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).