(Z)-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-2-methoxybut-2-en-1-amine

C12H18FNO — CID 143135335

IUPAC(Z)-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-2-methoxybut-2-en-1-amine
SMILESC/C=C(/CNCC1=C(F)CCC=C1)OC
InChIInChI=1S/C12H18FNO/c1-3-11(15-2)9-14-8-10-6-4-5-7-12(10)13/h3-4,6,14H,5,7-9H2,1-2H3/b11-3-
InChIKeyQZTFFEVLAOCTSO-JYOAFUTRSA-N
MW211.28 g/mol
LogP2.70
Rot. Bonds5

About (Z)-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-2-methoxybut-2-en-1-amine

(Z)-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-2-methoxybut-2-en-1-amine (PubChem CID 143135335) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is (Z)-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-2-methoxybut-2-en-1-amine.

Molecular Properties

Compound Name(Z)-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-2-methoxybut-2-en-1-amine
PubChem CID143135335
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name(Z)-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-2-methoxybut-2-en-1-amine
SMILESC/C=C(/CNCC1=C(F)CCC=C1)OC
InChIInChI=1S/C12H18FNO/c1-3-11(15-2)9-14-8-10-6-4-5-7-12(10)13/h3-4,6,14H,5,7-9H2,1-2H3/b11-3-
InChIKeyQZTFFEVLAOCTSO-JYOAFUTRSA-N
XLogP2.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-2-methoxybut-2-en-1-amine?
The IUPAC name of (Z)-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-2-methoxybut-2-en-1-amine (CID 143135335) is (Z)-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-2-methoxybut-2-en-1-amine.
What is the SMILES notation for (Z)-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-2-methoxybut-2-en-1-amine?
The canonical SMILES for (Z)-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-2-methoxybut-2-en-1-amine is C/C=C(/CNCC1=C(F)CCC=C1)OC.
What is the InChIKey of (Z)-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-2-methoxybut-2-en-1-amine?
The InChIKey is QZTFFEVLAOCTSO-JYOAFUTRSA-N. The full InChI is InChI=1S/C12H18FNO/c1-3-11(15-2)9-14-8-10-6-4-5-7-12(10)13/h3-4,6,14H,5,7-9H2,1-2H3/b11-3-.
What are the key properties of (Z)-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-2-methoxybut-2-en-1-amine?
(Z)-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-2-methoxybut-2-en-1-amine has a molecular weight of 211.28 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-2-methoxybut-2-en-1-amine is sourced from PubChem (CID 143135335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).