2,3-difluoro-1-(4-prop-1-enylcyclohexen-1-yl)-4-(3,3,3-trifluoropropoxymethyl)benzene

C19H21F5O — CID 76631728

IUPAC2,3-difluoro-1-(4-prop-1-enylcyclohexen-1-yl)-4-(3,3,3-trifluoropropoxymethyl)benzene
SMILESCC=CC1CC=C(c2ccc(COCCC(F)(F)F)c(F)c2F)CC1
InChIInChI=1S/C19H21F5O/c1-2-3-13-4-6-14(7-5-13)16-9-8-15(17(20)18(16)21)12-25-11-10-19(22,23)24/h2-3,6,8-9,13H,4-5,7,10-12H2,1H3
InChIKeyGLOGDLUHJGHHTN-UHFFFAOYSA-N
MW360.37 g/mol
LogP6.19
Rot. Bonds6

About 2,3-difluoro-1-(4-prop-1-enylcyclohexen-1-yl)-4-(3,3,3-trifluoropropoxymethyl)benzene

2,3-difluoro-1-(4-prop-1-enylcyclohexen-1-yl)-4-(3,3,3-trifluoropropoxymethyl)benzene (PubChem CID 76631728) has the molecular formula C19H21F5O and a molecular weight of 360.37 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-prop-1-enylcyclohexen-1-yl)-4-(3,3,3-trifluoropropoxymethyl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(4-prop-1-enylcyclohexen-1-yl)-4-(3,3,3-trifluoropropoxymethyl)benzene
PubChem CID76631728
Molecular FormulaC19H21F5O
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Name2,3-difluoro-1-(4-prop-1-enylcyclohexen-1-yl)-4-(3,3,3-trifluoropropoxymethyl)benzene
SMILESCC=CC1CC=C(c2ccc(COCCC(F)(F)F)c(F)c2F)CC1
InChIInChI=1S/C19H21F5O/c1-2-3-13-4-6-14(7-5-13)16-9-8-15(17(20)18(16)21)12-25-11-10-19(22,23)24/h2-3,6,8-9,13H,4-5,7,10-12H2,1H3
InChIKeyGLOGDLUHJGHHTN-UHFFFAOYSA-N
XLogP6.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.37
LogP ≤ 56.19
H-Bond Donors ≤ 50
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

1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]benzene
CID 67731982
2,3-difluoro-1-hexyl-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexen-1-yl]benzene
CID 76631803
2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]ethyl]cyclohexyl]-3-fluorophenyl]oxirane
CID 89124759
2,3-difluoro-1-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene
CID 76631739
1-(4-but-1-enylcyclohexen-1-yl)-2,3-difluoro-4-pentoxybenzene
CID 76631780
2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene
CID 77343709
2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-hexylbenzene
CID 77343707
2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-heptoxybenzene
CID 67731642
1-butoxy-4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]-2,3-difluorobenzene
CID 123521141
2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonoxybenzene
CID 77343719
1-[[4-(2,3-difluoro-4-pentylphenyl)cyclohex-3-en-1-yl]oxymethyl]-4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorobenzene
CID 88856397
1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 77417388

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(4-prop-1-enylcyclohexen-1-yl)-4-(3,3,3-trifluoropropoxymethyl)benzene?
The IUPAC name of 2,3-difluoro-1-(4-prop-1-enylcyclohexen-1-yl)-4-(3,3,3-trifluoropropoxymethyl)benzene (CID 76631728) is 2,3-difluoro-1-(4-prop-1-enylcyclohexen-1-yl)-4-(3,3,3-trifluoropropoxymethyl)benzene.
What is the SMILES notation for 2,3-difluoro-1-(4-prop-1-enylcyclohexen-1-yl)-4-(3,3,3-trifluoropropoxymethyl)benzene?
The canonical SMILES for 2,3-difluoro-1-(4-prop-1-enylcyclohexen-1-yl)-4-(3,3,3-trifluoropropoxymethyl)benzene is CC=CC1CC=C(c2ccc(COCCC(F)(F)F)c(F)c2F)CC1.
What is the InChIKey of 2,3-difluoro-1-(4-prop-1-enylcyclohexen-1-yl)-4-(3,3,3-trifluoropropoxymethyl)benzene?
The InChIKey is GLOGDLUHJGHHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F5O/c1-2-3-13-4-6-14(7-5-13)16-9-8-15(17(20)18(16)21)12-25-11-10-19(22,23)24/h2-3,6,8-9,13H,4-5,7,10-12H2,1H3.
What are the key properties of 2,3-difluoro-1-(4-prop-1-enylcyclohexen-1-yl)-4-(3,3,3-trifluoropropoxymethyl)benzene?
2,3-difluoro-1-(4-prop-1-enylcyclohexen-1-yl)-4-(3,3,3-trifluoropropoxymethyl)benzene has a molecular weight of 360.37 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(4-prop-1-enylcyclohexen-1-yl)-4-(3,3,3-trifluoropropoxymethyl)benzene is sourced from PubChem (CID 76631728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).