[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium

C16H17ClF3N2O2+ — CID 9102750

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
SMILESCc1ccc(C[NH+](C)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)o1
InChIInChI=1S/C16H16ClF3N2O2/c1-10-3-5-12(24-10)8-22(2)9-15(23)21-14-7-11(16(18,19)20)4-6-13(14)17/h3-7H,8-9H2,1-2H3,(H,21,23)/p+1
InChIKeyHJSXKJWZSFLRNE-UHFFFAOYSA-O
MW361.77 g/mol
LogP2.91
Rot. Bonds5

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium (PubChem CID 9102750) has the molecular formula C16H17ClF3N2O2+ and a molecular weight of 361.77 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
PubChem CID9102750
Molecular FormulaC16H17ClF3N2O2+
Molecular Weight361.77 g/mol
Exact Mass361.09
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
SMILESCc1ccc(C[NH+](C)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)o1
InChIInChI=1S/C16H16ClF3N2O2/c1-10-3-5-12(24-10)8-22(2)9-15(23)21-14-7-11(16(18,19)20)4-6-13(14)17/h3-7H,8-9H2,1-2H3,(H,21,23)/p+1
InChIKeyHJSXKJWZSFLRNE-UHFFFAOYSA-O
XLogP2.91
TPSA46.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.77
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium (CID 9102750) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium is Cc1ccc(C[NH+](C)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)o1.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium?
The InChIKey is HJSXKJWZSFLRNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16ClF3N2O2/c1-10-3-5-12(24-10)8-22(2)9-15(23)21-14-7-11(16(18,19)20)4-6-13(14)17/h3-7H,8-9H2,1-2H3,(H,21,23)/p+1.
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium has a molecular weight of 361.77 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium is sourced from PubChem (CID 9102750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).