1-[7-(3,4-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine

C17H14F5NO — CID 11961124

IUPAC1-[7-(3,4-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine
SMILESCNCC1Cc2cc(C(F)(F)F)cc(-c3ccc(F)c(F)c3)c2O1
InChIInChI=1S/C17H14F5NO/c1-23-8-12-5-10-4-11(17(20,21)22)7-13(16(10)24-12)9-2-3-14(18)15(19)6-9/h2-4,6-7,12,23H,5,8H2,1H3
InChIKeySYEGJSMWZYUOKX-UHFFFAOYSA-N
MW343.30 g/mol
LogP4.17
Rot. Bonds3

About 1-[7-(3,4-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine

1-[7-(3,4-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine (PubChem CID 11961124) has the molecular formula C17H14F5NO and a molecular weight of 343.30 g/mol. Its IUPAC name is 1-[7-(3,4-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[7-(3,4-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine
PubChem CID11961124
Molecular FormulaC17H14F5NO
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Name1-[7-(3,4-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine
SMILESCNCC1Cc2cc(C(F)(F)F)cc(-c3ccc(F)c(F)c3)c2O1
InChIInChI=1S/C17H14F5NO/c1-23-8-12-5-10-4-11(17(20,21)22)7-13(16(10)24-12)9-2-3-14(18)15(19)6-9/h2-4,6-7,12,23H,5,8H2,1H3
InChIKeySYEGJSMWZYUOKX-UHFFFAOYSA-N
XLogP4.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(3,4-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[7-(3,4-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine (CID 11961124) is 1-[7-(3,4-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[7-(3,4-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[7-(3,4-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine is CNCC1Cc2cc(C(F)(F)F)cc(-c3ccc(F)c(F)c3)c2O1.
What is the InChIKey of 1-[7-(3,4-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine?
The InChIKey is SYEGJSMWZYUOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5NO/c1-23-8-12-5-10-4-11(17(20,21)22)7-13(16(10)24-12)9-2-3-14(18)15(19)6-9/h2-4,6-7,12,23H,5,8H2,1H3.
What are the key properties of 1-[7-(3,4-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine?
1-[7-(3,4-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine has a molecular weight of 343.30 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3,4-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine is sourced from PubChem (CID 11961124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).