2,3-difluoro-4-(4-hex-5-enylcyclohexen-1-yl)phenol

C18H22F2O — CID 89203745

IUPAC2,3-difluoro-4-(4-hex-5-enylcyclohexen-1-yl)phenol
SMILESC=CCCCCC1CC=C(c2ccc(O)c(F)c2F)CC1
InChIInChI=1S/C18H22F2O/c1-2-3-4-5-6-13-7-9-14(10-8-13)15-11-12-16(21)18(20)17(15)19/h2,9,11-13,21H,1,3-8,10H2
InChIKeyPKWHRBLCHRQXIZ-UHFFFAOYSA-N
MW292.37 g/mol
LogP5.60
Rot. Bonds6

About 2,3-difluoro-4-(4-hex-5-enylcyclohexen-1-yl)phenol

2,3-difluoro-4-(4-hex-5-enylcyclohexen-1-yl)phenol (PubChem CID 89203745) has the molecular formula C18H22F2O and a molecular weight of 292.37 g/mol. Its IUPAC name is 2,3-difluoro-4-(4-hex-5-enylcyclohexen-1-yl)phenol.

Molecular Properties

Compound Name2,3-difluoro-4-(4-hex-5-enylcyclohexen-1-yl)phenol
PubChem CID89203745
Molecular FormulaC18H22F2O
Molecular Weight292.37 g/mol
Exact Mass292.16
IUPAC Name2,3-difluoro-4-(4-hex-5-enylcyclohexen-1-yl)phenol
SMILESC=CCCCCC1CC=C(c2ccc(O)c(F)c2F)CC1
InChIInChI=1S/C18H22F2O/c1-2-3-4-5-6-13-7-9-14(10-8-13)15-11-12-16(21)18(20)17(15)19/h2,9,11-13,21H,1,3-8,10H2
InChIKeyPKWHRBLCHRQXIZ-UHFFFAOYSA-N
XLogP5.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.37
LogP ≤ 55.60
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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Related Compounds

4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol
CID 89203747
2,3-difluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexen-1-yl]phenol
CID 89203839
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67732064
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene
CID 67732059
2,3-difluoro-4-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]phenol
CID 67748414
1-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 67731705
1-(4-but-3-enylcyclohexen-1-yl)-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 118592712
2,3-difluoro-1-methyl-4-[4-[2-(4-non-3-enylcyclohexyl)ethyl]cyclohexen-1-yl]benzene
CID 76631721
1,2-difluoro-3-(4-pentylcyclohexen-1-yl)benzene
CID 14495643
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-pent-4-enylbenzene
CID 67731374
2-[4-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88571641
1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene
CID 67740320

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(4-hex-5-enylcyclohexen-1-yl)phenol?
The IUPAC name of 2,3-difluoro-4-(4-hex-5-enylcyclohexen-1-yl)phenol (CID 89203745) is 2,3-difluoro-4-(4-hex-5-enylcyclohexen-1-yl)phenol.
What is the SMILES notation for 2,3-difluoro-4-(4-hex-5-enylcyclohexen-1-yl)phenol?
The canonical SMILES for 2,3-difluoro-4-(4-hex-5-enylcyclohexen-1-yl)phenol is C=CCCCCC1CC=C(c2ccc(O)c(F)c2F)CC1.
What is the InChIKey of 2,3-difluoro-4-(4-hex-5-enylcyclohexen-1-yl)phenol?
The InChIKey is PKWHRBLCHRQXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2O/c1-2-3-4-5-6-13-7-9-14(10-8-13)15-11-12-16(21)18(20)17(15)19/h2,9,11-13,21H,1,3-8,10H2.
What are the key properties of 2,3-difluoro-4-(4-hex-5-enylcyclohexen-1-yl)phenol?
2,3-difluoro-4-(4-hex-5-enylcyclohexen-1-yl)phenol has a molecular weight of 292.37 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(4-hex-5-enylcyclohexen-1-yl)phenol is sourced from PubChem (CID 89203745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).