1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;3,3,3-trifluoropropanoyl chloride

C12H8Cl5F3O — CID 161331866

IUPAC1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;3,3,3-trifluoropropanoyl chloride
SMILESClc1cc(Cl)cc(C2CC2(Cl)Cl)c1.O=C(Cl)CC(F)(F)F
InChIInChI=1S/C9H6Cl4.C3H2ClF3O/c10-6-1-5(2-7(11)3-6)8-4-9(8,12)13;4-2(8)1-3(5,6)7/h1-3,8H,4H2;1H2
InChIKeyVLNHFLBCUYEHHB-UHFFFAOYSA-N
MW402.45 g/mol
LogP6.36
Rot. Bonds2

About 1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;3,3,3-trifluoropropanoyl chloride

1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;3,3,3-trifluoropropanoyl chloride (PubChem CID 161331866) has the molecular formula C12H8Cl5F3O and a molecular weight of 402.45 g/mol. Its IUPAC name is 1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;3,3,3-trifluoropropanoyl chloride.

Molecular Properties

Compound Name1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;3,3,3-trifluoropropanoyl chloride
PubChem CID161331866
Molecular FormulaC12H8Cl5F3O
Molecular Weight402.45 g/mol
Exact Mass399.90
IUPAC Name1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;3,3,3-trifluoropropanoyl chloride
SMILESClc1cc(Cl)cc(C2CC2(Cl)Cl)c1.O=C(Cl)CC(F)(F)F
InChIInChI=1S/C9H6Cl4.C3H2ClF3O/c10-6-1-5(2-7(11)3-6)8-4-9(8,12)13;4-2(8)1-3(5,6)7/h1-3,8H,4H2;1H2
InChIKeyVLNHFLBCUYEHHB-UHFFFAOYSA-N
XLogP6.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dichloro-5-(2,4,4-trichloro-5,5,5-trifluoropentan-2-yl)benzene
CID 13503969
1,3-Dichloro-5-(2,2-dichloro-3-methylcyclopropyl)-2-fluorobenzene
CID 134417742
1,3-Dichloro-5-(2,2-dichlorocyclopropyl)-2-fluorobenzene
CID 138703091
trans-(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carbonyl chloride
CID 140860141
2,2-Dichloro-3-(3,5-dichloro-4-fluorophenyl)cyclopropane-1-carbonyl chloride
CID 150564885
1,3-Dichloro-5-(2,2-difluorocyclopropyl)benzene
CID 152690487
2,2-Dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1-carbonyl chloride
CID 176336757
1,3-Dichloro-5-[1-(2,2-difluorocyclopropyl)ethenyl]benzene
CID 178605309
2,2-Dichloro-3-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carbonyl chloride
CID 178608869
1,3-Dichloro-5-(2,2-dichlorocyclopropyl)benzene;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 160530349
2-(3-Chlorophenyl)cyclopropane-1-carbonyl chloride
CID 45081240
trans-(1S,2S)-2-(3-chlorophenyl)cyclopropane-1-carbonyl chloride
CID 93494531

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;3,3,3-trifluoropropanoyl chloride?
The IUPAC name of 1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;3,3,3-trifluoropropanoyl chloride (CID 161331866) is 1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;3,3,3-trifluoropropanoyl chloride.
What is the SMILES notation for 1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;3,3,3-trifluoropropanoyl chloride?
The canonical SMILES for 1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;3,3,3-trifluoropropanoyl chloride is Clc1cc(Cl)cc(C2CC2(Cl)Cl)c1.O=C(Cl)CC(F)(F)F.
What is the InChIKey of 1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;3,3,3-trifluoropropanoyl chloride?
The InChIKey is VLNHFLBCUYEHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl4.C3H2ClF3O/c10-6-1-5(2-7(11)3-6)8-4-9(8,12)13;4-2(8)1-3(5,6)7/h1-3,8H,4H2;1H2.
What are the key properties of 1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;3,3,3-trifluoropropanoyl chloride?
1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;3,3,3-trifluoropropanoyl chloride has a molecular weight of 402.45 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;3,3,3-trifluoropropanoyl chloride is sourced from PubChem (CID 161331866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).