2-(chloromethyl)-1,3,5-tri(propan-2-yl)benzene;ethane

C20H37Cl — CID 143865267

IUPAC2-(chloromethyl)-1,3,5-tri(propan-2-yl)benzene;ethane
SMILESCC.CC.CC(C)c1cc(C(C)C)c(CCl)c(C(C)C)c1
InChIInChI=1S/C16H25Cl.2C2H6/c1-10(2)13-7-14(11(3)4)16(9-17)15(8-13)12(5)6;2*1-2/h7-8,10-12H,9H2,1-6H3;2*1-2H3
InChIKeyBOBXKKVYIOIDCT-UHFFFAOYSA-N
MW312.97 g/mol
LogP7.85
Rot. Bonds4

About 2-(chloromethyl)-1,3,5-tri(propan-2-yl)benzene;ethane

2-(chloromethyl)-1,3,5-tri(propan-2-yl)benzene;ethane (PubChem CID 143865267) has the molecular formula C20H37Cl and a molecular weight of 312.97 g/mol. Its IUPAC name is 2-(chloromethyl)-1,3,5-tri(propan-2-yl)benzene;ethane.

Molecular Properties

Compound Name2-(chloromethyl)-1,3,5-tri(propan-2-yl)benzene;ethane
PubChem CID143865267
Molecular FormulaC20H37Cl
Molecular Weight312.97 g/mol
Exact Mass312.26
IUPAC Name2-(chloromethyl)-1,3,5-tri(propan-2-yl)benzene;ethane
SMILESCC.CC.CC(C)c1cc(C(C)C)c(CCl)c(C(C)C)c1
InChIInChI=1S/C16H25Cl.2C2H6/c1-10(2)13-7-14(11(3)4)16(9-17)15(8-13)12(5)6;2*1-2/h7-8,10-12H,9H2,1-6H3;2*1-2H3
InChIKeyBOBXKKVYIOIDCT-UHFFFAOYSA-N
XLogP7.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.97
LogP ≤ 57.85
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

2-(2-methylprop-2-enyl)-1,3,5-tri(propan-2-yl)benzene
CID 146002714
ethyl-bis[2,4,6-tri(propan-2-yl)phenyl]silanylium
CID 102529639
[2,4,6-tri(propan-2-yl)phenyl]phosphane
CID 609106
[2,4,6-tri(propan-2-yl)phenyl]borane
CID 14976181
triphenyl-[[2,4,6-tri(propan-2-yl)phenyl]methyl]phosphanium
CID 86735896
2-[2-amino-4,6-di(propan-2-yl)phenyl]ethanol
CID 146198081
2-[2-(diethylamino)ethyl]-3,5-di(propan-2-yl)phenol
CID 90460717
1,4-dichloro-2,5-difluoro-3,6-bis[2,4,6-tri(propan-2-yl)phenyl]benzene
CID 169156498
CID 101233862
CID 101233862
azane;2,4,6-tri(propan-2-yl)phenol
CID 174814858
bis[2,4,6-tri(propan-2-yl)phenyl]germane
CID 71343686
4,4,5,5-tetramethyl-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-1,3,2-dioxaborolane
CID 134944958

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1,3,5-tri(propan-2-yl)benzene;ethane?
The IUPAC name of 2-(chloromethyl)-1,3,5-tri(propan-2-yl)benzene;ethane (CID 143865267) is 2-(chloromethyl)-1,3,5-tri(propan-2-yl)benzene;ethane.
What is the SMILES notation for 2-(chloromethyl)-1,3,5-tri(propan-2-yl)benzene;ethane?
The canonical SMILES for 2-(chloromethyl)-1,3,5-tri(propan-2-yl)benzene;ethane is CC.CC.CC(C)c1cc(C(C)C)c(CCl)c(C(C)C)c1.
What is the InChIKey of 2-(chloromethyl)-1,3,5-tri(propan-2-yl)benzene;ethane?
The InChIKey is BOBXKKVYIOIDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl.2C2H6/c1-10(2)13-7-14(11(3)4)16(9-17)15(8-13)12(5)6;2*1-2/h7-8,10-12H,9H2,1-6H3;2*1-2H3.
What are the key properties of 2-(chloromethyl)-1,3,5-tri(propan-2-yl)benzene;ethane?
2-(chloromethyl)-1,3,5-tri(propan-2-yl)benzene;ethane has a molecular weight of 312.97 g/mol, XLogP of 7.85, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1,3,5-tri(propan-2-yl)benzene;ethane is sourced from PubChem (CID 143865267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).