[4-chloro-3-[dichloro(fluoro)methyl]-2,5-dimethylheptan-3-yl]cyclopropane

C13H22Cl3F — CID 141387448

IUPAC[4-chloro-3-[dichloro(fluoro)methyl]-2,5-dimethylheptan-3-yl]cyclopropane
SMILESCCC(C)C(Cl)C(C(C)C)(C1CC1)C(F)(Cl)Cl
InChIInChI=1S/C13H22Cl3F/c1-5-9(4)11(14)12(8(2)3,10-6-7-10)13(15,16)17/h8-11H,5-7H2,1-4H3
InChIKeyJMAJLNVWINVWTB-UHFFFAOYSA-N
MW303.68 g/mol
LogP5.79
Rot. Bonds6

About [4-chloro-3-[dichloro(fluoro)methyl]-2,5-dimethylheptan-3-yl]cyclopropane

[4-chloro-3-[dichloro(fluoro)methyl]-2,5-dimethylheptan-3-yl]cyclopropane (PubChem CID 141387448) has the molecular formula C13H22Cl3F and a molecular weight of 303.68 g/mol. Its IUPAC name is [4-chloro-3-[dichloro(fluoro)methyl]-2,5-dimethylheptan-3-yl]cyclopropane.

Molecular Properties

Compound Name[4-chloro-3-[dichloro(fluoro)methyl]-2,5-dimethylheptan-3-yl]cyclopropane
PubChem CID141387448
Molecular FormulaC13H22Cl3F
Molecular Weight303.68 g/mol
Exact Mass302.08
IUPAC Name[4-chloro-3-[dichloro(fluoro)methyl]-2,5-dimethylheptan-3-yl]cyclopropane
SMILESCCC(C)C(Cl)C(C(C)C)(C1CC1)C(F)(Cl)Cl
InChIInChI=1S/C13H22Cl3F/c1-5-9(4)11(14)12(8(2)3,10-6-7-10)13(15,16)17/h8-11H,5-7H2,1-4H3
InChIKeyJMAJLNVWINVWTB-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.68
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[dichloro(fluoro)methyl]-2,5-dimethylheptan-3-yl]cyclopropane?
The IUPAC name of [4-chloro-3-[dichloro(fluoro)methyl]-2,5-dimethylheptan-3-yl]cyclopropane (CID 141387448) is [4-chloro-3-[dichloro(fluoro)methyl]-2,5-dimethylheptan-3-yl]cyclopropane.
What is the SMILES notation for [4-chloro-3-[dichloro(fluoro)methyl]-2,5-dimethylheptan-3-yl]cyclopropane?
The canonical SMILES for [4-chloro-3-[dichloro(fluoro)methyl]-2,5-dimethylheptan-3-yl]cyclopropane is CCC(C)C(Cl)C(C(C)C)(C1CC1)C(F)(Cl)Cl.
What is the InChIKey of [4-chloro-3-[dichloro(fluoro)methyl]-2,5-dimethylheptan-3-yl]cyclopropane?
The InChIKey is JMAJLNVWINVWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22Cl3F/c1-5-9(4)11(14)12(8(2)3,10-6-7-10)13(15,16)17/h8-11H,5-7H2,1-4H3.
What are the key properties of [4-chloro-3-[dichloro(fluoro)methyl]-2,5-dimethylheptan-3-yl]cyclopropane?
[4-chloro-3-[dichloro(fluoro)methyl]-2,5-dimethylheptan-3-yl]cyclopropane has a molecular weight of 303.68 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[dichloro(fluoro)methyl]-2,5-dimethylheptan-3-yl]cyclopropane is sourced from PubChem (CID 141387448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).