(3-chloro-4-fluorophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanamine

C16H12Cl2FNO — CID 63549669

IUPAC(3-chloro-4-fluorophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanamine
SMILESCc1c(C(N)c2ccc(F)c(Cl)c2)oc2ccc(Cl)cc12
InChIInChI=1S/C16H12Cl2FNO/c1-8-11-7-10(17)3-5-14(11)21-16(8)15(20)9-2-4-13(19)12(18)6-9/h2-7,15H,20H2,1H3
InChIKeyYBJIIMFJKNUVDA-UHFFFAOYSA-N
MW324.18 g/mol
LogP5.24
Rot. Bonds2

About (3-chloro-4-fluorophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanamine

(3-chloro-4-fluorophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanamine (PubChem CID 63549669) has the molecular formula C16H12Cl2FNO and a molecular weight of 324.18 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanamine.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanamine
PubChem CID63549669
Molecular FormulaC16H12Cl2FNO
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name(3-chloro-4-fluorophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanamine
SMILESCc1c(C(N)c2ccc(F)c(Cl)c2)oc2ccc(Cl)cc12
InChIInChI=1S/C16H12Cl2FNO/c1-8-11-7-10(17)3-5-14(11)21-16(8)15(20)9-2-4-13(19)12(18)6-9/h2-7,15H,20H2,1H3
InChIKeyYBJIIMFJKNUVDA-UHFFFAOYSA-N
XLogP5.24
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.18
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-chloro-4-fluorophenyl)-(3-methyl-1-benzofuran-2-yl)methanamine
CID 43149692
(3,4-dichlorophenyl)-(3,5-dimethyl-1-benzofuran-2-yl)methanamine
CID 43505426
4-[amino-(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]benzonitrile
CID 62072398
(5-chloro-3-methyl-1-benzofuran-2-yl)-(2,4-difluorophenyl)methanamine
CID 62073399
(3,4-dichlorophenyl)-(6-fluoro-3-methyl-1-benzofuran-2-yl)methanamine
CID 63067697
(5-chloro-3-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanamine
CID 62073231
(5-bromothiophen-2-yl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanamine
CID 62072900
(5-chloro-3-methyl-1-benzofuran-2-yl)-cyclohexylmethanamine
CID 63549324
(3-chloro-4-fluorophenyl)-(2,6-difluoro-3-methylphenyl)methanamine
CID 82822542
(3-chloro-4-fluorophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 63549321
(3-chloro-4-fluorophenyl)-(5-fluoro-1-benzofuran-2-yl)methanamine
CID 114728550
(3-chloro-4-fluorophenyl)-(4-methylnaphthalen-1-yl)methanamine
CID 82876904

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanamine?
The IUPAC name of (3-chloro-4-fluorophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanamine (CID 63549669) is (3-chloro-4-fluorophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanamine.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanamine?
The canonical SMILES for (3-chloro-4-fluorophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanamine is Cc1c(C(N)c2ccc(F)c(Cl)c2)oc2ccc(Cl)cc12.
What is the InChIKey of (3-chloro-4-fluorophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanamine?
The InChIKey is YBJIIMFJKNUVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2FNO/c1-8-11-7-10(17)3-5-14(11)21-16(8)15(20)9-2-4-13(19)12(18)6-9/h2-7,15H,20H2,1H3.
What are the key properties of (3-chloro-4-fluorophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanamine?
(3-chloro-4-fluorophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanamine has a molecular weight of 324.18 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanamine is sourced from PubChem (CID 63549669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).