3-(4-butan-2-ylphenyl)-3-(2-chloroethyl)oxetane

C15H21ClO — CID 116871483

IUPAC3-(4-butan-2-ylphenyl)-3-(2-chloroethyl)oxetane
SMILESCCC(C)c1ccc(C2(CCCl)COC2)cc1
InChIInChI=1S/C15H21ClO/c1-3-12(2)13-4-6-14(7-5-13)15(8-9-16)10-17-11-15/h4-7,12H,3,8-11H2,1-2H3
InChIKeyVBKMECNDEJFZJT-UHFFFAOYSA-N
MW252.78 g/mol
LogP4.10
Rot. Bonds5

About 3-(4-butan-2-ylphenyl)-3-(2-chloroethyl)oxetane

3-(4-butan-2-ylphenyl)-3-(2-chloroethyl)oxetane (PubChem CID 116871483) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenyl)-3-(2-chloroethyl)oxetane.

Molecular Properties

Compound Name3-(4-butan-2-ylphenyl)-3-(2-chloroethyl)oxetane
PubChem CID116871483
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name3-(4-butan-2-ylphenyl)-3-(2-chloroethyl)oxetane
SMILESCCC(C)c1ccc(C2(CCCl)COC2)cc1
InChIInChI=1S/C15H21ClO/c1-3-12(2)13-4-6-14(7-5-13)15(8-9-16)10-17-11-15/h4-7,12H,3,8-11H2,1-2H3
InChIKeyVBKMECNDEJFZJT-UHFFFAOYSA-N
XLogP4.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-butan-2-ylphenyl)oxetan-3-yl]propanenitrile
CID 116873347
3-(4-butan-2-ylphenyl)oxetane-3-carboxamide
CID 116876145
1-[1-(4-butan-2-ylphenyl)cyclobutyl]-N-methylmethanamine
CID 116963591
3-(2-chloroethyl)-3-naphthalen-2-yloxetane
CID 116871549
1-butan-2-yl-4-(2-chloroethyl)benzene
CID 82255556
3-ethyl-3-[4-[4-(3-ethyloxetan-3-yl)phenyl]phenyl]oxetane
CID 101228583
1-(4-butan-2-ylphenyl)-3-chloro-N,N-dimethylpropan-1-amine
CID 116907542
1-butan-2-yl-4-(3-chloropropyl)benzene
CID 116926644
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
[1-(4-butan-2-ylphenyl)-2,2-dimethylcyclopropyl]methanol
CID 116842627
4-butan-2-yl-N-(2-chloroethyl)benzenesulfonamide
CID 162435605
4-butan-2-yl-N-methylaniline
CID 22675641

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenyl)-3-(2-chloroethyl)oxetane?
The IUPAC name of 3-(4-butan-2-ylphenyl)-3-(2-chloroethyl)oxetane (CID 116871483) is 3-(4-butan-2-ylphenyl)-3-(2-chloroethyl)oxetane.
What is the SMILES notation for 3-(4-butan-2-ylphenyl)-3-(2-chloroethyl)oxetane?
The canonical SMILES for 3-(4-butan-2-ylphenyl)-3-(2-chloroethyl)oxetane is CCC(C)c1ccc(C2(CCCl)COC2)cc1.
What is the InChIKey of 3-(4-butan-2-ylphenyl)-3-(2-chloroethyl)oxetane?
The InChIKey is VBKMECNDEJFZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-3-12(2)13-4-6-14(7-5-13)15(8-9-16)10-17-11-15/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 3-(4-butan-2-ylphenyl)-3-(2-chloroethyl)oxetane?
3-(4-butan-2-ylphenyl)-3-(2-chloroethyl)oxetane has a molecular weight of 252.78 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenyl)-3-(2-chloroethyl)oxetane is sourced from PubChem (CID 116871483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).