1-(2-chlorophenyl)butane-1,1-diol

C10H13ClO2 — CID 150424149

IUPAC1-(2-chlorophenyl)butane-1,1-diol
SMILESCCCC(O)(O)c1ccccc1Cl
InChIInChI=1S/C10H13ClO2/c1-2-7-10(12,13)8-5-3-4-6-9(8)11/h3-6,12-13H,2,7H2,1H3
InChIKeyHIKJFSJEBQCBTK-UHFFFAOYSA-N
MW200.67 g/mol
LogP2.28
Rot. Bonds3

About 1-(2-chlorophenyl)butane-1,1-diol

1-(2-chlorophenyl)butane-1,1-diol (PubChem CID 150424149) has the molecular formula C10H13ClO2 and a molecular weight of 200.67 g/mol. Its IUPAC name is 1-(2-chlorophenyl)butane-1,1-diol.

Molecular Properties

Compound Name1-(2-chlorophenyl)butane-1,1-diol
PubChem CID150424149
Molecular FormulaC10H13ClO2
Molecular Weight200.67 g/mol
Exact Mass200.06
IUPAC Name1-(2-chlorophenyl)butane-1,1-diol
SMILESCCCC(O)(O)c1ccccc1Cl
InChIInChI=1S/C10H13ClO2/c1-2-7-10(12,13)8-5-3-4-6-9(8)11/h3-6,12-13H,2,7H2,1H3
InChIKeyHIKJFSJEBQCBTK-UHFFFAOYSA-N
XLogP2.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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2-(2-chlorophenyl)propan-2-ol
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1,1-bis(2-chlorophenyl)ethane-1,2-diol
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4-amino-2-(2-chlorophenyl)butan-2-ol;hydrochloride
CID 140625468
3-(2-chlorophenyl)pentan-3-amine
CID 61029804
(1R)-1-(2-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 73415977
2-(2-chlorophenyl)-4-methylpentan-2-ol
CID 43810129
2-(2-chlorophenyl)-1-phenylpropan-2-ol
CID 43810130
2-amino-2-(2-chlorophenyl)propan-1-ol
CID 54776181
2-(2-chlorophenyl)-N-(2-methylpropyl)-2-propylpentan-1-amine
CID 63515522
1-chloro-2-(trichloromethyl)benzene
CID 16494

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)butane-1,1-diol?
The IUPAC name of 1-(2-chlorophenyl)butane-1,1-diol (CID 150424149) is 1-(2-chlorophenyl)butane-1,1-diol.
What is the SMILES notation for 1-(2-chlorophenyl)butane-1,1-diol?
The canonical SMILES for 1-(2-chlorophenyl)butane-1,1-diol is CCCC(O)(O)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)butane-1,1-diol?
The InChIKey is HIKJFSJEBQCBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2/c1-2-7-10(12,13)8-5-3-4-6-9(8)11/h3-6,12-13H,2,7H2,1H3.
What are the key properties of 1-(2-chlorophenyl)butane-1,1-diol?
1-(2-chlorophenyl)butane-1,1-diol has a molecular weight of 200.67 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)butane-1,1-diol is sourced from PubChem (CID 150424149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).