1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]benzene

C18H25FO — CID 19780872

IUPAC1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]benzene
SMILESCOCC1CCC(c2ccc(CC/C=C/F)cc2)CC1
InChIInChI=1S/C18H25FO/c1-20-14-16-7-11-18(12-8-16)17-9-5-15(6-10-17)4-2-3-13-19/h3,5-6,9-10,13,16,18H,2,4,7-8,11-12,14H2,1H3/b13-3+
InChIKeyYBNYVSWUPJTMKF-QLKAYGNNSA-N
MW276.39 g/mol
LogP5.02
Rot. Bonds6

About 1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]benzene

1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]benzene (PubChem CID 19780872) has the molecular formula C18H25FO and a molecular weight of 276.39 g/mol. Its IUPAC name is 1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]benzene
PubChem CID19780872
Molecular FormulaC18H25FO
Molecular Weight276.39 g/mol
Exact Mass276.19
IUPAC Name1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]benzene
SMILESCOCC1CCC(c2ccc(CC/C=C/F)cc2)CC1
InChIInChI=1S/C18H25FO/c1-20-14-16-7-11-18(12-8-16)17-9-5-15(6-10-17)4-2-3-13-19/h3,5-6,9-10,13,16,18H,2,4,7-8,11-12,14H2,1H3/b13-3+
InChIKeyYBNYVSWUPJTMKF-QLKAYGNNSA-N
XLogP5.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.39
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]benzene?
The IUPAC name of 1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]benzene (CID 19780872) is 1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]benzene.
What is the SMILES notation for 1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]benzene?
The canonical SMILES for 1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]benzene is COCC1CCC(c2ccc(CC/C=C/F)cc2)CC1.
What is the InChIKey of 1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]benzene?
The InChIKey is YBNYVSWUPJTMKF-QLKAYGNNSA-N. The full InChI is InChI=1S/C18H25FO/c1-20-14-16-7-11-18(12-8-16)17-9-5-15(6-10-17)4-2-3-13-19/h3,5-6,9-10,13,16,18H,2,4,7-8,11-12,14H2,1H3/b13-3+.
What are the key properties of 1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]benzene?
1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]benzene has a molecular weight of 276.39 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]benzene is sourced from PubChem (CID 19780872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).