1,3-dichloro-2-(chloromethyl)butane

C5H9Cl3 — CID 87685520

IUPAC1,3-dichloro-2-(chloromethyl)butane
SMILESCC(Cl)C(CCl)CCl
InChIInChI=1S/C5H9Cl3/c1-4(8)5(2-6)3-7/h4-5H,2-3H2,1H3
InChIKeyPZOKFYAWNORWBY-UHFFFAOYSA-N
MW175.49 g/mol
LogP2.71
Rot. Bonds3

About 1,3-dichloro-2-(chloromethyl)butane

1,3-dichloro-2-(chloromethyl)butane (PubChem CID 87685520) has the molecular formula C5H9Cl3 and a molecular weight of 175.49 g/mol. Its IUPAC name is 1,3-dichloro-2-(chloromethyl)butane.

Molecular Properties

Compound Name1,3-dichloro-2-(chloromethyl)butane
PubChem CID87685520
Molecular FormulaC5H9Cl3
Molecular Weight175.49 g/mol
Exact Mass173.98
IUPAC Name1,3-dichloro-2-(chloromethyl)butane
SMILESCC(Cl)C(CCl)CCl
InChIInChI=1S/C5H9Cl3/c1-4(8)5(2-6)3-7/h4-5H,2-3H2,1H3
InChIKeyPZOKFYAWNORWBY-UHFFFAOYSA-N
XLogP2.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.49
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-dichloro-2-[[3-chloro-2-(chloromethyl)butyl]sulfanylmethyl]butane
CID 22211748
1,2-dichloropropane;titanium
CID 88762967
1,2,3,4-tetrachloropentane
CID 14572537
1,1,3-trichloro-2-methylpropane
CID 23268512
(2R)-1-chloro-2-[(2R)-1-chloropropan-2-yl]oxypropane
CID 6931072
bis(1,1-dichloroethane);bis(1,2-dichloroethane)
CID 175329145
2-bromo-1-chloropropane
CID 18175
1-chloro-2-methylpropane;methanol
CID 88619830
1-chloropropan-2-yloxysilane
CID 173192106
1-chloro-2-sulfanyloxypropane
CID 169091093
1,2-dichloropropane;1-iodo-2-methylpropane
CID 88842909
chloro(trimethyl)phosphanium
CID 15830224

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-(chloromethyl)butane?
The IUPAC name of 1,3-dichloro-2-(chloromethyl)butane (CID 87685520) is 1,3-dichloro-2-(chloromethyl)butane.
What is the SMILES notation for 1,3-dichloro-2-(chloromethyl)butane?
The canonical SMILES for 1,3-dichloro-2-(chloromethyl)butane is CC(Cl)C(CCl)CCl.
What is the InChIKey of 1,3-dichloro-2-(chloromethyl)butane?
The InChIKey is PZOKFYAWNORWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Cl3/c1-4(8)5(2-6)3-7/h4-5H,2-3H2,1H3.
What are the key properties of 1,3-dichloro-2-(chloromethyl)butane?
1,3-dichloro-2-(chloromethyl)butane has a molecular weight of 175.49 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(chloromethyl)butane is sourced from PubChem (CID 87685520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).