1,1,1,2,3-pentachlorobutane

C4H5Cl5 — CID 13215584

IUPAC1,1,1,2,3-pentachlorobutane
SMILESCC(Cl)C(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl5/c1-2(5)3(6)4(7,8)9/h2-3H,1H3
InChIKeyJZIKENZCOGRLGY-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.59
Rot. Bonds1

About 1,1,1,2,3-pentachlorobutane

1,1,1,2,3-pentachlorobutane (PubChem CID 13215584) has the molecular formula C4H5Cl5 and a molecular weight of 230.35 g/mol. Its IUPAC name is 1,1,1,2,3-pentachlorobutane.

Molecular Properties

Compound Name1,1,1,2,3-pentachlorobutane
PubChem CID13215584
Molecular FormulaC4H5Cl5
Molecular Weight230.35 g/mol
Exact Mass227.88
IUPAC Name1,1,1,2,3-pentachlorobutane
SMILESCC(Cl)C(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl5/c1-2(5)3(6)4(7,8)9/h2-3H,1H3
InChIKeyJZIKENZCOGRLGY-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.59
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

1,1,1,2-tetrachloropropane
CID 87557158
1,1,1,2,2,3,4,5,5,5-decachloropentane
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2,3,4,6-tetrachloro-4-(2-chloroethyl)heptane
CID 88732149
chloro(trimethyl)phosphanium
CID 15830224
N-[bis(trichloromethyl)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 2305215
2,4-dichloro-3-methylpentane
CID 89169064
5,5,5-trichloro-2,4-dimethylpent-2-ene
CID 173429059
magnesium;2-chloropropane;dichloride
CID 158508799
CID 118356908
CID 118356908
chloroform;3,3,3-trichloro-2-methylpropanoic acid
CID 173429800
(3R)-3-chloro-1,1,1-trifluoro-2-methylbutane
CID 126498580
N-(1,2,2,2-tetrachloroethyl)acetamide
CID 3773923

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3-pentachlorobutane?
The IUPAC name of 1,1,1,2,3-pentachlorobutane (CID 13215584) is 1,1,1,2,3-pentachlorobutane.
What is the SMILES notation for 1,1,1,2,3-pentachlorobutane?
The canonical SMILES for 1,1,1,2,3-pentachlorobutane is CC(Cl)C(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,2,3-pentachlorobutane?
The InChIKey is JZIKENZCOGRLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl5/c1-2(5)3(6)4(7,8)9/h2-3H,1H3.
What are the key properties of 1,1,1,2,3-pentachlorobutane?
1,1,1,2,3-pentachlorobutane has a molecular weight of 230.35 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3-pentachlorobutane is sourced from PubChem (CID 13215584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).