2-(4-chloro-3-fluorophenyl)-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C21H28ClF — CID 22384203

IUPAC2-(4-chloro-3-fluorophenyl)-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC/C=C/CCC1CCC2CC(c3ccc(Cl)c(F)c3)CCC2C1
InChIInChI=1S/C21H28ClF/c1-2-3-4-5-15-6-7-17-13-18(9-8-16(17)12-15)19-10-11-20(22)21(23)14-19/h2-3,10-11,14-18H,4-9,12-13H2,1H3/b3-2+
InChIKeyCHURZVTZHJMTAP-NSCUHMNNSA-N
MW334.91 g/mol
LogP7.14
Rot. Bonds4

About 2-(4-chloro-3-fluorophenyl)-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-(4-chloro-3-fluorophenyl)-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22384203) has the molecular formula C21H28ClF and a molecular weight of 334.91 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID22384203
Molecular FormulaC21H28ClF
Molecular Weight334.91 g/mol
Exact Mass334.19
IUPAC Name2-(4-chloro-3-fluorophenyl)-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC/C=C/CCC1CCC2CC(c3ccc(Cl)c(F)c3)CCC2C1
InChIInChI=1S/C21H28ClF/c1-2-3-4-5-15-6-7-17-13-18(9-8-16(17)12-15)19-10-11-20(22)21(23)14-19/h2-3,10-11,14-18H,4-9,12-13H2,1H3/b3-2+
InChIKeyCHURZVTZHJMTAP-NSCUHMNNSA-N
XLogP7.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.91
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869071
2-[4-(3,4-difluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867612
2-[(E)-but-2-enoxy]-6-(4-chloro-3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866077
2-(4-chlorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22044810
2-[4-(3,5-difluoro-4-methoxyphenyl)-3-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868607
2-[4-(3-fluoro-4-methylphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868155
2-[4-[2-(3,4-difluorophenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867630
2-fluoro-4-[2-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]benzonitrile
CID 139870646
2-[4-[4-(difluoromethoxy)phenyl]-3-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868687
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866848
2-[4-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869493
4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene
CID 139724795

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22384203) is 2-(4-chloro-3-fluorophenyl)-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/CCC1CCC2CC(c3ccc(Cl)c(F)c3)CCC2C1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is CHURZVTZHJMTAP-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H28ClF/c1-2-3-4-5-15-6-7-17-13-18(9-8-16(17)12-15)19-10-11-20(22)21(23)14-19/h2-3,10-11,14-18H,4-9,12-13H2,1H3/b3-2+.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-(4-chloro-3-fluorophenyl)-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 334.91 g/mol, XLogP of 7.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22384203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).