(2-chloro-3-fluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone

C17H14ClFO2 — CID 81454812

IUPAC(2-chloro-3-fluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone
SMILESCC1(C)Cc2cc(C(=O)c3cccc(F)c3Cl)ccc2O1
InChIInChI=1S/C17H14ClFO2/c1-17(2)9-11-8-10(6-7-14(11)21-17)16(20)12-4-3-5-13(19)15(12)18/h3-8H,9H2,1-2H3
InChIKeyNXWYXZNXBJXZKP-UHFFFAOYSA-N
MW304.75 g/mol
LogP4.42
Rot. Bonds2

About (2-chloro-3-fluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone

(2-chloro-3-fluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone (PubChem CID 81454812) has the molecular formula C17H14ClFO2 and a molecular weight of 304.75 g/mol. Its IUPAC name is (2-chloro-3-fluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone.

Molecular Properties

Compound Name(2-chloro-3-fluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone
PubChem CID81454812
Molecular FormulaC17H14ClFO2
Molecular Weight304.75 g/mol
Exact Mass304.07
IUPAC Name(2-chloro-3-fluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone
SMILESCC1(C)Cc2cc(C(=O)c3cccc(F)c3Cl)ccc2O1
InChIInChI=1S/C17H14ClFO2/c1-17(2)9-11-8-10(6-7-14(11)21-17)16(20)12-4-3-5-13(19)15(12)18/h3-8H,9H2,1-2H3
InChIKeyNXWYXZNXBJXZKP-UHFFFAOYSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-fluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone?
The IUPAC name of (2-chloro-3-fluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone (CID 81454812) is (2-chloro-3-fluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone.
What is the SMILES notation for (2-chloro-3-fluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone?
The canonical SMILES for (2-chloro-3-fluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone is CC1(C)Cc2cc(C(=O)c3cccc(F)c3Cl)ccc2O1.
What is the InChIKey of (2-chloro-3-fluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone?
The InChIKey is NXWYXZNXBJXZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFO2/c1-17(2)9-11-8-10(6-7-14(11)21-17)16(20)12-4-3-5-13(19)15(12)18/h3-8H,9H2,1-2H3.
What are the key properties of (2-chloro-3-fluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone?
(2-chloro-3-fluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone has a molecular weight of 304.75 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-fluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone is sourced from PubChem (CID 81454812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).