(3,4-dichlorophenyl)-(6-fluoro-3-methyl-1-benzofuran-2-yl)methanamine

C16H12Cl2FNO — CID 63067697

IUPAC(3,4-dichlorophenyl)-(6-fluoro-3-methyl-1-benzofuran-2-yl)methanamine
SMILESCc1c(C(N)c2ccc(Cl)c(Cl)c2)oc2cc(F)ccc12
InChIInChI=1S/C16H12Cl2FNO/c1-8-11-4-3-10(19)7-14(11)21-16(8)15(20)9-2-5-12(17)13(18)6-9/h2-7,15H,20H2,1H3
InChIKeyLUQWVNQUEDRTEA-UHFFFAOYSA-N
MW324.18 g/mol
LogP5.24
Rot. Bonds2

About (3,4-dichlorophenyl)-(6-fluoro-3-methyl-1-benzofuran-2-yl)methanamine

(3,4-dichlorophenyl)-(6-fluoro-3-methyl-1-benzofuran-2-yl)methanamine (PubChem CID 63067697) has the molecular formula C16H12Cl2FNO and a molecular weight of 324.18 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-(6-fluoro-3-methyl-1-benzofuran-2-yl)methanamine.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-(6-fluoro-3-methyl-1-benzofuran-2-yl)methanamine
PubChem CID63067697
Molecular FormulaC16H12Cl2FNO
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name(3,4-dichlorophenyl)-(6-fluoro-3-methyl-1-benzofuran-2-yl)methanamine
SMILESCc1c(C(N)c2ccc(Cl)c(Cl)c2)oc2cc(F)ccc12
InChIInChI=1S/C16H12Cl2FNO/c1-8-11-4-3-10(19)7-14(11)21-16(8)15(20)9-2-5-12(17)13(18)6-9/h2-7,15H,20H2,1H3
InChIKeyLUQWVNQUEDRTEA-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

(3,4-dichlorophenyl)-(3,5-dimethyl-1-benzofuran-2-yl)methanamine
CID 43505426
(3-chloro-4-fluorophenyl)-(3-methyl-1-benzofuran-2-yl)methanamine
CID 43149692
(3-chloro-4-fluorophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanamine
CID 63549669
(6-fluoro-3-methyl-1-benzofuran-2-yl)-(5-fluoro-2-pyridinyl)methanamine
CID 83125635
(3,4-dichlorophenyl)-(4-fluorophenyl)methanamine
CID 43184820
cyclopentyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methanamine
CID 63068378
(5-chloro-3-methyl-1-benzofuran-2-yl)-(2,4-difluorophenyl)methanamine
CID 62073399
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-N-methyl-1-(4-methylphenyl)methanamine
CID 105092272
(4-chloro-3-fluorophenyl)-(3,4-dichlorophenyl)methanamine
CID 107991698
1-(2-chlorophenyl)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-N-methylmethanamine
CID 105099607
(6-bromo-3-methyl-1-benzofuran-2-yl)-(2,4-dichlorophenyl)methanamine
CID 102949457
(3-methyl-1-benzofuran-2-yl)-(4-methylphenyl)methanamine
CID 43149687

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-(6-fluoro-3-methyl-1-benzofuran-2-yl)methanamine?
The IUPAC name of (3,4-dichlorophenyl)-(6-fluoro-3-methyl-1-benzofuran-2-yl)methanamine (CID 63067697) is (3,4-dichlorophenyl)-(6-fluoro-3-methyl-1-benzofuran-2-yl)methanamine.
What is the SMILES notation for (3,4-dichlorophenyl)-(6-fluoro-3-methyl-1-benzofuran-2-yl)methanamine?
The canonical SMILES for (3,4-dichlorophenyl)-(6-fluoro-3-methyl-1-benzofuran-2-yl)methanamine is Cc1c(C(N)c2ccc(Cl)c(Cl)c2)oc2cc(F)ccc12.
What is the InChIKey of (3,4-dichlorophenyl)-(6-fluoro-3-methyl-1-benzofuran-2-yl)methanamine?
The InChIKey is LUQWVNQUEDRTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2FNO/c1-8-11-4-3-10(19)7-14(11)21-16(8)15(20)9-2-5-12(17)13(18)6-9/h2-7,15H,20H2,1H3.
What are the key properties of (3,4-dichlorophenyl)-(6-fluoro-3-methyl-1-benzofuran-2-yl)methanamine?
(3,4-dichlorophenyl)-(6-fluoro-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 (3,4-dichlorophenyl)-(6-fluoro-3-methyl-1-benzofuran-2-yl)methanamine is sourced from PubChem (CID 63067697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).