(3E,5E)-6-fluoro-N-[(E)-pent-2-en-4-yn-2-yl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine

C14H16FN — CID 129210535

IUPAC(3E,5E)-6-fluoro-N-[(E)-pent-2-en-4-yn-2-yl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine
SMILESC#C/C=C(C)/N=C(C)/C(/C=C\C)=C/C=C/F
InChIInChI=1S/C14H16FN/c1-5-8-12(3)16-13(4)14(9-6-2)10-7-11-15/h1,6-11H,2-4H3/b9-6-,11-7+,12-8+,14-10+,16-13+
InChIKeyWLEGUUPWWYXXHO-GHUSWWAVSA-N
MW217.29 g/mol
LogP3.97
Rot. Bonds4

About (3E,5E)-6-fluoro-N-[(E)-pent-2-en-4-yn-2-yl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine

(3E,5E)-6-fluoro-N-[(E)-pent-2-en-4-yn-2-yl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine (PubChem CID 129210535) has the molecular formula C14H16FN and a molecular weight of 217.29 g/mol. Its IUPAC name is (3E,5E)-6-fluoro-N-[(E)-pent-2-en-4-yn-2-yl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine.

Molecular Properties

Compound Name(3E,5E)-6-fluoro-N-[(E)-pent-2-en-4-yn-2-yl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine
PubChem CID129210535
Molecular FormulaC14H16FN
Molecular Weight217.29 g/mol
Exact Mass217.13
IUPAC Name(3E,5E)-6-fluoro-N-[(E)-pent-2-en-4-yn-2-yl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine
SMILESC#C/C=C(C)/N=C(C)/C(/C=C\C)=C/C=C/F
InChIInChI=1S/C14H16FN/c1-5-8-12(3)16-13(4)14(9-6-2)10-7-11-15/h1,6-11H,2-4H3/b9-6-,11-7+,12-8+,14-10+,16-13+
InChIKeyWLEGUUPWWYXXHO-GHUSWWAVSA-N
XLogP3.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(3Z,5E)-N-[(3Z)-3-fluorohepta-1,3-dien-4-yl]-3,4-dimethylhepta-3,5-dien-2-imine
CID 134448737
N-(3,3-dimethylbut-1-en-2-yl)-2-fluoro-6-methylidenecyclohexa-2,4-dien-1-imine
CID 142320203
(E)-5-fluoro-3-methylidene-N-pent-1-en-2-ylhex-4-en-2-imine
CID 145128279
(3Z,6Z,8Z)-6-ethenyl-9-fluoro-N,10-dimethylundeca-3,6,8,10-tetraen-5-imine
CID 163590444
(3Z,5E)-3-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)hepta-3,5-dien-2-imine
CID 166648532
(Z)-N-[(1E,3E)-1-fluoro-4-methylhexa-1,3,5-trienyl]pent-3-en-2-imine
CID 174097154
(4E,6Z)-N-[(Z)-but-2-en-2-yl]-5-fluoro-6-methylocta-4,6-dien-3-imine
CID 177040457
N-[(3Z,5Z,7E)-7-fluoro-3-methylnona-3,5,7-trien-4-yl]butan-2-imine
CID 142507841
N-[(3Z,6E,8Z)-7-fluoro-8-methyl-5-methylidenedeca-1,3,6,8-tetraen-4-yl]propan-2-imine
CID 143736303
N-[(2E,4E)-4-fluoro-3-prop-1-en-2-ylocta-2,4-dien-2-yl]butan-2-imine
CID 145143946
(4E,6Z)-N-[(Z)-but-2-en-2-yl]-4-fluoro-6-methylocta-4,6-dien-3-imine
CID 177040437
(3E,5Z)-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]hepta-3,5-dien-2-imine
CID 121372118

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-fluoro-N-[(E)-pent-2-en-4-yn-2-yl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine?
The IUPAC name of (3E,5E)-6-fluoro-N-[(E)-pent-2-en-4-yn-2-yl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine (CID 129210535) is (3E,5E)-6-fluoro-N-[(E)-pent-2-en-4-yn-2-yl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine.
What is the SMILES notation for (3E,5E)-6-fluoro-N-[(E)-pent-2-en-4-yn-2-yl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine?
The canonical SMILES for (3E,5E)-6-fluoro-N-[(E)-pent-2-en-4-yn-2-yl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine is C#C/C=C(C)/N=C(C)/C(/C=C\C)=C/C=C/F.
What is the InChIKey of (3E,5E)-6-fluoro-N-[(E)-pent-2-en-4-yn-2-yl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine?
The InChIKey is WLEGUUPWWYXXHO-GHUSWWAVSA-N. The full InChI is InChI=1S/C14H16FN/c1-5-8-12(3)16-13(4)14(9-6-2)10-7-11-15/h1,6-11H,2-4H3/b9-6-,11-7+,12-8+,14-10+,16-13+.
What are the key properties of (3E,5E)-6-fluoro-N-[(E)-pent-2-en-4-yn-2-yl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine?
(3E,5E)-6-fluoro-N-[(E)-pent-2-en-4-yn-2-yl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine has a molecular weight of 217.29 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-fluoro-N-[(E)-pent-2-en-4-yn-2-yl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine is sourced from PubChem (CID 129210535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).