1-chloro-4-[(E)-1,2-difluoro-5-methoxypent-1-en-3-yl]benzene

C12H13ClF2O — CID 12056648

IUPAC1-chloro-4-[(E)-1,2-difluoro-5-methoxypent-1-en-3-yl]benzene
SMILESCOCCC(/C(F)=C\F)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClF2O/c1-16-7-6-11(12(15)8-14)9-2-4-10(13)5-3-9/h2-5,8,11H,6-7H2,1H3/b12-8+
InChIKeyKEKMKPYVOVVEOR-XYOKQWHBSA-N
MW246.68 g/mol
LogP4.24
Rot. Bonds5

About 1-chloro-4-[(E)-1,2-difluoro-5-methoxypent-1-en-3-yl]benzene

1-chloro-4-[(E)-1,2-difluoro-5-methoxypent-1-en-3-yl]benzene (PubChem CID 12056648) has the molecular formula C12H13ClF2O and a molecular weight of 246.68 g/mol. Its IUPAC name is 1-chloro-4-[(E)-1,2-difluoro-5-methoxypent-1-en-3-yl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(E)-1,2-difluoro-5-methoxypent-1-en-3-yl]benzene
PubChem CID12056648
Molecular FormulaC12H13ClF2O
Molecular Weight246.68 g/mol
Exact Mass246.06
IUPAC Name1-chloro-4-[(E)-1,2-difluoro-5-methoxypent-1-en-3-yl]benzene
SMILESCOCCC(/C(F)=C\F)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClF2O/c1-16-7-6-11(12(15)8-14)9-2-4-10(13)5-3-9/h2-5,8,11H,6-7H2,1H3/b12-8+
InChIKeyKEKMKPYVOVVEOR-XYOKQWHBSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.68
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-tert-Butyl-2-(2-(4-chlorophenyl)ethyl)oxirane
CID 94684
4-Chlorobenzenepropanol
CID 221971
Oxirane, 2-((4-chlorophenyl)methyl)-
CID 148012
2-(4-Chlorophenyl)-4-methoxybutanenitrile (41)
CID 56851827
p-Chlorophenylbutylene oxide
CID 148860
2-(4-Chlorophenyl)-2-methylpropanol
CID 13034557
3-(4-Chlorophenyl)cyclobutan-1-ol
CID 60792572
2-(4-Chloro-2-fluorophenyl)ethanol
CID 67369720
4-(Chloro(4-chlorophenyl)methyl)oxane
CID 62906921
2-(4-Chlorophenyl)-5-methoxypentanenitrile
CID 119031154
2-(4-Chlorophenyl)-2-(trifluoromethyl)but-3-en-1-ol
CID 71746880
4-(4-Chlorophenyl)-4-fluoro-1-pentene
CID 86040182

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(E)-1,2-difluoro-5-methoxypent-1-en-3-yl]benzene?
The IUPAC name of 1-chloro-4-[(E)-1,2-difluoro-5-methoxypent-1-en-3-yl]benzene (CID 12056648) is 1-chloro-4-[(E)-1,2-difluoro-5-methoxypent-1-en-3-yl]benzene.
What is the SMILES notation for 1-chloro-4-[(E)-1,2-difluoro-5-methoxypent-1-en-3-yl]benzene?
The canonical SMILES for 1-chloro-4-[(E)-1,2-difluoro-5-methoxypent-1-en-3-yl]benzene is COCCC(/C(F)=C\F)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(E)-1,2-difluoro-5-methoxypent-1-en-3-yl]benzene?
The InChIKey is KEKMKPYVOVVEOR-XYOKQWHBSA-N. The full InChI is InChI=1S/C12H13ClF2O/c1-16-7-6-11(12(15)8-14)9-2-4-10(13)5-3-9/h2-5,8,11H,6-7H2,1H3/b12-8+.
What are the key properties of 1-chloro-4-[(E)-1,2-difluoro-5-methoxypent-1-en-3-yl]benzene?
1-chloro-4-[(E)-1,2-difluoro-5-methoxypent-1-en-3-yl]benzene has a molecular weight of 246.68 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(E)-1,2-difluoro-5-methoxypent-1-en-3-yl]benzene is sourced from PubChem (CID 12056648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).