2-[(E)-2-(4-chloro-3,5-difluorophenyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C18H21ClF2 — CID 142649740

IUPAC2-[(E)-2-(4-chloro-3,5-difluorophenyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESFc1cc(/C=C/C2CCC3CCCCC3C2)cc(F)c1Cl
InChIInChI=1S/C18H21ClF2/c19-18-16(20)10-13(11-17(18)21)6-5-12-7-8-14-3-1-2-4-15(14)9-12/h5-6,10-12,14-15H,1-4,7-9H2/b6-5+
InChIKeyZESBBIDNWBEBOI-AATRIKPKSA-N
MW310.81 g/mol
LogP6.24
Rot. Bonds2

About 2-[(E)-2-(4-chloro-3,5-difluorophenyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[(E)-2-(4-chloro-3,5-difluorophenyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 142649740) has the molecular formula C18H21ClF2 and a molecular weight of 310.81 g/mol. Its IUPAC name is 2-[(E)-2-(4-chloro-3,5-difluorophenyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[(E)-2-(4-chloro-3,5-difluorophenyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID142649740
Molecular FormulaC18H21ClF2
Molecular Weight310.81 g/mol
Exact Mass310.13
IUPAC Name2-[(E)-2-(4-chloro-3,5-difluorophenyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESFc1cc(/C=C/C2CCC3CCCCC3C2)cc(F)c1Cl
InChIInChI=1S/C18H21ClF2/c19-18-16(20)10-13(11-17(18)21)6-5-12-7-8-14-3-1-2-4-15(14)9-12/h5-6,10-12,14-15H,1-4,7-9H2/b6-5+
InChIKeyZESBBIDNWBEBOI-AATRIKPKSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.81
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-chloro-3,5-difluorophenyl)cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870239
2-[4-(4-chloro-3,5-difluorophenyl)-3,5-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868293
1,2-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethenyl]benzene
CID 54320850
2-chloro-1,3-difluoro-5-[2-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 19695462
N-(2-chloro-4,6-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 83081402
2,6-dimethyl-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]aniline
CID 59881516
4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]cyclohexane-1-carbonitrile
CID 163447094
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868571
N-(2,3,5,6-tetrafluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 107643806
(4-chloro-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 139869924
4-chloro-N-(3-cyclopropylcyclohexyl)-3-fluoroaniline
CID 64594863
2-chloro-N-(3-cyclopropylcyclohexyl)-4,6-difluoroaniline
CID 83082038

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-chloro-3,5-difluorophenyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[(E)-2-(4-chloro-3,5-difluorophenyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 142649740) is 2-[(E)-2-(4-chloro-3,5-difluorophenyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[(E)-2-(4-chloro-3,5-difluorophenyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[(E)-2-(4-chloro-3,5-difluorophenyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is Fc1cc(/C=C/C2CCC3CCCCC3C2)cc(F)c1Cl.
What is the InChIKey of 2-[(E)-2-(4-chloro-3,5-difluorophenyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is ZESBBIDNWBEBOI-AATRIKPKSA-N. The full InChI is InChI=1S/C18H21ClF2/c19-18-16(20)10-13(11-17(18)21)6-5-12-7-8-14-3-1-2-4-15(14)9-12/h5-6,10-12,14-15H,1-4,7-9H2/b6-5+.
What are the key properties of 2-[(E)-2-(4-chloro-3,5-difluorophenyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[(E)-2-(4-chloro-3,5-difluorophenyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 310.81 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-chloro-3,5-difluorophenyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 142649740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).