5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran

C17H23ClO — CID 107181961

IUPAC5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCC1(C)CCCCC1C(Cl)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H23ClO/c1-17(2)9-4-3-5-14(17)16(18)13-6-7-15-12(11-13)8-10-19-15/h6-7,11,14,16H,3-5,8-10H2,1-2H3
InChIKeyPQMYTXJWNJELAC-UHFFFAOYSA-N
MW278.82 g/mol
LogP5.12
Rot. Bonds2

About 5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran

5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 107181961) has the molecular formula C17H23ClO and a molecular weight of 278.82 g/mol. Its IUPAC name is 5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID107181961
Molecular FormulaC17H23ClO
Molecular Weight278.82 g/mol
Exact Mass278.14
IUPAC Name5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCC1(C)CCCCC1C(Cl)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H23ClO/c1-17(2)9-4-3-5-14(17)16(18)13-6-7-15-12(11-13)8-10-19-15/h6-7,11,14,16H,3-5,8-10H2,1-2H3
InChIKeyPQMYTXJWNJELAC-UHFFFAOYSA-N
XLogP5.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.82
LogP ≤ 55.12
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

5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 107182362
5-[chloro(cyclohexyl)methyl]-2,3-dihydro-1-benzofuran
CID 63430096
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,2-dimethylcyclohexan-1-amine
CID 79861502
3,4-dihydro-2H-chromen-6-yl-(2,2-dimethylcyclopentyl)methanol
CID 107181693
5-[chloro-(2-methyloxolan-3-yl)methyl]-2,3-dihydro-1-benzofuran
CID 79763070
2,3-dihydro-1-benzofuran-5-yl-(1-methylcyclohexyl)methanol
CID 106828274
6-[bromo-(2,2-dimethylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107182199
4-[chloro-(2,2-dimethylcyclopentyl)methyl]-1,2-diethylbenzene
CID 107182565
5-[chloro(1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 107127425
cyclooctyl(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 65018642
(S)-cyclohexyl(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 28500273
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclohexanamine
CID 43756029

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran (CID 107181961) is 5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran is CC1(C)CCCCC1C(Cl)c1ccc2c(c1)CCO2.
What is the InChIKey of 5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is PQMYTXJWNJELAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO/c1-17(2)9-4-3-5-14(17)16(18)13-6-7-15-12(11-13)8-10-19-15/h6-7,11,14,16H,3-5,8-10H2,1-2H3.
What are the key properties of 5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran?
5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 278.82 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 107181961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).