1-(difluoromethyl)-4-[4-[4-[(E)-7-fluorohept-2-enyl]cyclohexyl]cyclohexyl]benzene

C26H37F3 — CID 19695471

IUPAC1-(difluoromethyl)-4-[4-[4-[(E)-7-fluorohept-2-enyl]cyclohexyl]cyclohexyl]benzene
SMILESFCCCC/C=C/CC1CCC(C2CCC(c3ccc(C(F)F)cc3)CC2)CC1
InChIInChI=1S/C26H37F3/c27-19-5-3-1-2-4-6-20-7-9-21(10-8-20)22-11-13-23(14-12-22)24-15-17-25(18-16-24)26(28)29/h2,4,15-18,20-23,26H,1,3,5-14,19H2/b4-2+
InChIKeyULEIQQKYHRAFRC-DUXPYHPUSA-N
MW406.58 g/mol
LogP8.79
Rot. Bonds9

About 1-(difluoromethyl)-4-[4-[4-[(E)-7-fluorohept-2-enyl]cyclohexyl]cyclohexyl]benzene

1-(difluoromethyl)-4-[4-[4-[(E)-7-fluorohept-2-enyl]cyclohexyl]cyclohexyl]benzene (PubChem CID 19695471) has the molecular formula C26H37F3 and a molecular weight of 406.58 g/mol. Its IUPAC name is 1-(difluoromethyl)-4-[4-[4-[(E)-7-fluorohept-2-enyl]cyclohexyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-(difluoromethyl)-4-[4-[4-[(E)-7-fluorohept-2-enyl]cyclohexyl]cyclohexyl]benzene
PubChem CID19695471
Molecular FormulaC26H37F3
Molecular Weight406.58 g/mol
Exact Mass406.28
IUPAC Name1-(difluoromethyl)-4-[4-[4-[(E)-7-fluorohept-2-enyl]cyclohexyl]cyclohexyl]benzene
SMILESFCCCC/C=C/CC1CCC(C2CCC(c3ccc(C(F)F)cc3)CC2)CC1
InChIInChI=1S/C26H37F3/c27-19-5-3-1-2-4-6-20-7-9-21(10-8-20)22-11-13-23(14-12-22)24-15-17-25(18-16-24)26(28)29/h2,4,15-18,20-23,26H,1,3,5-14,19H2/b4-2+
InChIKeyULEIQQKYHRAFRC-DUXPYHPUSA-N
XLogP8.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.58
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trifluoro-5-[4-[4-[(E)-6-fluorohex-2-enyl]cyclohexyl]cyclohexyl]benzene
CID 19695248
4-[4-[(E)-6,6-difluorohex-2-enyl]cyclohexyl]benzonitrile
CID 19695304
1-fluoro-4-[4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]cyclohexyl]benzene
CID 19781034
1,2,3-trifluoro-5-[4-(4-hex-2-enylcyclohexyl)cyclohexyl]benzene
CID 54188231
1,2,3-trifluoro-5-[4-[4-[(E)-hex-2-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589936
1-[4-(7-fluorohept-3-enyl)cyclohexyl]-4-(methoxymethyl)benzene
CID 67590712
1-[4-[4-(3-fluoroprop-2-enyl)cyclohexyl]cyclohexyl]-4-propylbenzene
CID 57115523
1-[4-[2-[4-[(E)-6-fluorohex-1-enyl]cyclohexyl]ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19695491
ethyl-[4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexyl]phenyl]silane
CID 154332836
1-(5-fluoropentyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 21265136
1-fluoro-4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]benzene
CID 19780950
2-(difluoromethoxy)-1,3-difluoro-5-[4-(4-pent-2-enylcyclohexyl)cyclohexyl]benzene
CID 54438309

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-4-[4-[4-[(E)-7-fluorohept-2-enyl]cyclohexyl]cyclohexyl]benzene?
The IUPAC name of 1-(difluoromethyl)-4-[4-[4-[(E)-7-fluorohept-2-enyl]cyclohexyl]cyclohexyl]benzene (CID 19695471) is 1-(difluoromethyl)-4-[4-[4-[(E)-7-fluorohept-2-enyl]cyclohexyl]cyclohexyl]benzene.
What is the SMILES notation for 1-(difluoromethyl)-4-[4-[4-[(E)-7-fluorohept-2-enyl]cyclohexyl]cyclohexyl]benzene?
The canonical SMILES for 1-(difluoromethyl)-4-[4-[4-[(E)-7-fluorohept-2-enyl]cyclohexyl]cyclohexyl]benzene is FCCCC/C=C/CC1CCC(C2CCC(c3ccc(C(F)F)cc3)CC2)CC1.
What is the InChIKey of 1-(difluoromethyl)-4-[4-[4-[(E)-7-fluorohept-2-enyl]cyclohexyl]cyclohexyl]benzene?
The InChIKey is ULEIQQKYHRAFRC-DUXPYHPUSA-N. The full InChI is InChI=1S/C26H37F3/c27-19-5-3-1-2-4-6-20-7-9-21(10-8-20)22-11-13-23(14-12-22)24-15-17-25(18-16-24)26(28)29/h2,4,15-18,20-23,26H,1,3,5-14,19H2/b4-2+.
What are the key properties of 1-(difluoromethyl)-4-[4-[4-[(E)-7-fluorohept-2-enyl]cyclohexyl]cyclohexyl]benzene?
1-(difluoromethyl)-4-[4-[4-[(E)-7-fluorohept-2-enyl]cyclohexyl]cyclohexyl]benzene has a molecular weight of 406.58 g/mol, XLogP of 8.79, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4-[4-[4-[(E)-7-fluorohept-2-enyl]cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 19695471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).