2-[chloro(cyclohexyl)methyl]-5-fluoro-3-methyl-1-benzofuran

C16H18ClFO — CID 66777694

IUPAC2-[chloro(cyclohexyl)methyl]-5-fluoro-3-methyl-1-benzofuran
SMILESCc1c(C(Cl)C2CCCCC2)oc2ccc(F)cc12
InChIInChI=1S/C16H18ClFO/c1-10-13-9-12(18)7-8-14(13)19-16(10)15(17)11-5-3-2-4-6-11/h7-9,11,15H,2-6H2,1H3
InChIKeyYSMQKUPXLZKDQD-UHFFFAOYSA-N
MW280.77 g/mol
LogP5.74
Rot. Bonds2

About 2-[chloro(cyclohexyl)methyl]-5-fluoro-3-methyl-1-benzofuran

2-[chloro(cyclohexyl)methyl]-5-fluoro-3-methyl-1-benzofuran (PubChem CID 66777694) has the molecular formula C16H18ClFO and a molecular weight of 280.77 g/mol. Its IUPAC name is 2-[chloro(cyclohexyl)methyl]-5-fluoro-3-methyl-1-benzofuran.

Molecular Properties

Compound Name2-[chloro(cyclohexyl)methyl]-5-fluoro-3-methyl-1-benzofuran
PubChem CID66777694
Molecular FormulaC16H18ClFO
Molecular Weight280.77 g/mol
Exact Mass280.10
IUPAC Name2-[chloro(cyclohexyl)methyl]-5-fluoro-3-methyl-1-benzofuran
SMILESCc1c(C(Cl)C2CCCCC2)oc2ccc(F)cc12
InChIInChI=1S/C16H18ClFO/c1-10-13-9-12(18)7-8-14(13)19-16(10)15(17)11-5-3-2-4-6-11/h7-9,11,15H,2-6H2,1H3
InChIKeyYSMQKUPXLZKDQD-UHFFFAOYSA-N
XLogP5.74
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.77
LogP ≤ 55.74
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

cyclohexyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanol
CID 66777937
N-[cyclopentyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methylaniline
CID 143859293
(5-fluoro-3-methyl-1-benzofuran-2-yl)-(oxan-3-yl)methanamine
CID 107139062
cyclopentyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methanamine
CID 63068378
2-(1-chloro-2-methylpropyl)-5-fluoro-3-methyl-1-benzofuran
CID 66778604
(5-chloro-3-methyl-1-benzofuran-2-yl)-cyclohexylmethanamine
CID 63549324
2-cyclobutyl-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-N-methylethanamine
CID 105151601
[(5-fluoro-3-methyl-1-benzofuran-2-yl)-(3-methylcyclohexyl)methyl]hydrazine
CID 105313472
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-N-methyl-1-(oxan-4-yl)methanamine
CID 105147146
methyl 5-[[cyclohexyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]pyridine-2-carboxylate
CID 66777793
(5-bromo-3-methyl-1-benzofuran-2-yl)-cyclohexylmethanol
CID 66778775
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-ol
CID 105110464

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(cyclohexyl)methyl]-5-fluoro-3-methyl-1-benzofuran?
The IUPAC name of 2-[chloro(cyclohexyl)methyl]-5-fluoro-3-methyl-1-benzofuran (CID 66777694) is 2-[chloro(cyclohexyl)methyl]-5-fluoro-3-methyl-1-benzofuran.
What is the SMILES notation for 2-[chloro(cyclohexyl)methyl]-5-fluoro-3-methyl-1-benzofuran?
The canonical SMILES for 2-[chloro(cyclohexyl)methyl]-5-fluoro-3-methyl-1-benzofuran is Cc1c(C(Cl)C2CCCCC2)oc2ccc(F)cc12.
What is the InChIKey of 2-[chloro(cyclohexyl)methyl]-5-fluoro-3-methyl-1-benzofuran?
The InChIKey is YSMQKUPXLZKDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFO/c1-10-13-9-12(18)7-8-14(13)19-16(10)15(17)11-5-3-2-4-6-11/h7-9,11,15H,2-6H2,1H3.
What are the key properties of 2-[chloro(cyclohexyl)methyl]-5-fluoro-3-methyl-1-benzofuran?
2-[chloro(cyclohexyl)methyl]-5-fluoro-3-methyl-1-benzofuran has a molecular weight of 280.77 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(cyclohexyl)methyl]-5-fluoro-3-methyl-1-benzofuran is sourced from PubChem (CID 66777694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).