2-chloro-6-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluoroaniline

C16H15ClFNO — CID 107616286

IUPAC2-chloro-6-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluoroaniline
SMILESCC1(C)COc2ccc(-c3cc(F)cc(Cl)c3N)cc21
InChIInChI=1S/C16H15ClFNO/c1-16(2)8-20-14-4-3-9(5-12(14)16)11-6-10(18)7-13(17)15(11)19/h3-7H,8,19H2,1-2H3
InChIKeyDQOTYCSDQXTSNH-UHFFFAOYSA-N
MW291.75 g/mol
LogP4.40
Rot. Bonds1

About 2-chloro-6-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluoroaniline

2-chloro-6-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluoroaniline (PubChem CID 107616286) has the molecular formula C16H15ClFNO and a molecular weight of 291.75 g/mol. Its IUPAC name is 2-chloro-6-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluoroaniline.

Molecular Properties

Compound Name2-chloro-6-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluoroaniline
PubChem CID107616286
Molecular FormulaC16H15ClFNO
Molecular Weight291.75 g/mol
Exact Mass291.08
IUPAC Name2-chloro-6-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluoroaniline
SMILESCC1(C)COc2ccc(-c3cc(F)cc(Cl)c3N)cc21
InChIInChI=1S/C16H15ClFNO/c1-16(2)8-20-14-4-3-9(5-12(14)16)11-6-10(18)7-13(17)15(11)19/h3-7H,8,19H2,1-2H3
InChIKeyDQOTYCSDQXTSNH-UHFFFAOYSA-N
XLogP4.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.75
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluoroaniline?
The IUPAC name of 2-chloro-6-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluoroaniline (CID 107616286) is 2-chloro-6-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluoroaniline.
What is the SMILES notation for 2-chloro-6-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluoroaniline?
The canonical SMILES for 2-chloro-6-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluoroaniline is CC1(C)COc2ccc(-c3cc(F)cc(Cl)c3N)cc21.
What is the InChIKey of 2-chloro-6-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluoroaniline?
The InChIKey is DQOTYCSDQXTSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO/c1-16(2)8-20-14-4-3-9(5-12(14)16)11-6-10(18)7-13(17)15(11)19/h3-7H,8,19H2,1-2H3.
What are the key properties of 2-chloro-6-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluoroaniline?
2-chloro-6-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluoroaniline has a molecular weight of 291.75 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluoroaniline is sourced from PubChem (CID 107616286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).