(E)-3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-[(E)-prop-1-enyl]prop-2-en-1-amine

C12H16FN — CID 157041456

IUPAC(E)-3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-[(E)-prop-1-enyl]prop-2-en-1-amine
SMILESC/C=C/NC/C=C/C1C=C(F)C=CC1
InChIInChI=1S/C12H16FN/c1-2-8-14-9-4-6-11-5-3-7-12(13)10-11/h2-4,6-8,10-11,14H,5,9H2,1H3/b6-4+,8-2+
InChIKeyWKDKDTZWBPWISO-LYUCFMSQSA-N
MW193.26 g/mol
LogP3.10
Rot. Bonds4

About (E)-3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-[(E)-prop-1-enyl]prop-2-en-1-amine

(E)-3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-[(E)-prop-1-enyl]prop-2-en-1-amine (PubChem CID 157041456) has the molecular formula C12H16FN and a molecular weight of 193.26 g/mol. Its IUPAC name is (E)-3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-[(E)-prop-1-enyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-[(E)-prop-1-enyl]prop-2-en-1-amine
PubChem CID157041456
Molecular FormulaC12H16FN
Molecular Weight193.26 g/mol
Exact Mass193.13
IUPAC Name(E)-3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-[(E)-prop-1-enyl]prop-2-en-1-amine
SMILESC/C=C/NC/C=C/C1C=C(F)C=CC1
InChIInChI=1S/C12H16FN/c1-2-8-14-9-4-6-11-5-3-7-12(13)10-11/h2-4,6-8,10-11,14H,5,9H2,1H3/b6-4+,8-2+
InChIKeyWKDKDTZWBPWISO-LYUCFMSQSA-N
XLogP3.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.26
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-[(E)-prop-1-enyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-[(E)-prop-1-enyl]prop-2-en-1-amine (CID 157041456) is (E)-3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-[(E)-prop-1-enyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-[(E)-prop-1-enyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-[(E)-prop-1-enyl]prop-2-en-1-amine is C/C=C/NC/C=C/C1C=C(F)C=CC1.
What is the InChIKey of (E)-3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-[(E)-prop-1-enyl]prop-2-en-1-amine?
The InChIKey is WKDKDTZWBPWISO-LYUCFMSQSA-N. The full InChI is InChI=1S/C12H16FN/c1-2-8-14-9-4-6-11-5-3-7-12(13)10-11/h2-4,6-8,10-11,14H,5,9H2,1H3/b6-4+,8-2+.
What are the key properties of (E)-3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-[(E)-prop-1-enyl]prop-2-en-1-amine?
(E)-3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-[(E)-prop-1-enyl]prop-2-en-1-amine has a molecular weight of 193.26 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-[(E)-prop-1-enyl]prop-2-en-1-amine is sourced from PubChem (CID 157041456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).