5-(aminomethyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide

C19H14F6N2O2 — CID 86653070

IUPAC5-(aminomethyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide
SMILESNCc1ccc2oc(C(=O)NC(c3cccc(C(F)(F)F)c3)C(F)(F)F)cc2c1
InChIInChI=1S/C19H14F6N2O2/c20-18(21,22)13-3-1-2-11(7-13)16(19(23,24)25)27-17(28)15-8-12-6-10(9-26)4-5-14(12)29-15/h1-8,16H,9,26H2,(H,27,28)
InChIKeyDOULTZTXTWNEKC-UHFFFAOYSA-N
MW416.32 g/mol
LogP4.94
Rot. Bonds4

About 5-(aminomethyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide

5-(aminomethyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide (PubChem CID 86653070) has the molecular formula C19H14F6N2O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 5-(aminomethyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide
PubChem CID86653070
Molecular FormulaC19H14F6N2O2
Molecular Weight416.32 g/mol
Exact Mass416.10
IUPAC Name5-(aminomethyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide
SMILESNCc1ccc2oc(C(=O)NC(c3cccc(C(F)(F)F)c3)C(F)(F)F)cc2c1
InChIInChI=1S/C19H14F6N2O2/c20-18(21,22)13-3-1-2-11(7-13)16(19(23,24)25)27-17(28)15-8-12-6-10(9-26)4-5-14(12)29-15/h1-8,16H,9,26H2,(H,27,28)
InChIKeyDOULTZTXTWNEKC-UHFFFAOYSA-N
XLogP4.94
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]hydrazine
CID 53402398
N-[(1S)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 124565620
(2S)-2-amino-N-[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]propanamide
CID 119316444
6-propan-2-yl-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-2-carboxamide
CID 141437359
4-amino-N-[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]pentanamide;hydrochloride
CID 120562152
5-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide
CID 51150524
4-(aminomethyl)-N-[3-(trifluoromethyl)phenyl]benzamide;dihydrochloride
CID 165436567
4-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-phenylbutanoic acid
CID 75383586
N-[1-oxo-1-[1-[3-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]furan-2-carboxamide
CID 51150523
4-amino-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66099186
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
1-(aminomethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carboxamide
CID 115452527

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-(aminomethyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide (CID 86653070) is 5-(aminomethyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-(aminomethyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-(aminomethyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide is NCc1ccc2oc(C(=O)NC(c3cccc(C(F)(F)F)c3)C(F)(F)F)cc2c1.
What is the InChIKey of 5-(aminomethyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide?
The InChIKey is DOULTZTXTWNEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N2O2/c20-18(21,22)13-3-1-2-11(7-13)16(19(23,24)25)27-17(28)15-8-12-6-10(9-26)4-5-14(12)29-15/h1-8,16H,9,26H2,(H,27,28).
What are the key properties of 5-(aminomethyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide?
5-(aminomethyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 416.32 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 86653070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).