N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide

C19H12ClF2NO4 — CID 90393711

IUPACN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide
SMILESCc1cocc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C19H12ClF2NO4/c1-10-8-25-9-14(10)18(24)23-12-4-2-11(3-5-12)13-6-16-17(7-15(13)20)27-19(21,22)26-16/h2-9H,1H3,(H,23,24)
InChIKeyKLHOYQFOCUQAJG-UHFFFAOYSA-N
MW391.76 g/mol
LogP5.48
Rot. Bonds3

About N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide

N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide (PubChem CID 90393711) has the molecular formula C19H12ClF2NO4 and a molecular weight of 391.76 g/mol. Its IUPAC name is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide
PubChem CID90393711
Molecular FormulaC19H12ClF2NO4
Molecular Weight391.76 g/mol
Exact Mass391.04
IUPAC NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide
SMILESCc1cocc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C19H12ClF2NO4/c1-10-8-25-9-14(10)18(24)23-12-4-2-11(3-5-12)13-6-16-17(7-15(13)20)27-19(21,22)26-16/h2-9H,1H3,(H,23,24)
InChIKeyKLHOYQFOCUQAJG-UHFFFAOYSA-N
XLogP5.48
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.76
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methyl-2-propan-2-ylfuran-3-carboxamide
CID 90393697
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-ethyl-2-methylfuran-3-carboxamide
CID 90393665
3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrrole-2-carboxamide
CID 90393652
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 71526421
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide
CID 58486834
4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide
CID 71526417
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 90394567
N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3,5-diethyl-1,2-oxazole-4-carboxamide
CID 90395949
2-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]benzamide
CID 58487435
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-phenylpropanamide
CID 58486647
3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide
CID 58487532
N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-2-fluorobenzamide;2-chloro-N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]benzamide;N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,6-difluorobenzamide;N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-fluorobenzamide;N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 160558522

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide?
The IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide (CID 90393711) is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide.
What is the SMILES notation for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide?
The canonical SMILES for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide is Cc1cocc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1.
What is the InChIKey of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide?
The InChIKey is KLHOYQFOCUQAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF2NO4/c1-10-8-25-9-14(10)18(24)23-12-4-2-11(3-5-12)13-6-16-17(7-15(13)20)27-19(21,22)26-16/h2-9H,1H3,(H,23,24).
What are the key properties of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide?
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide has a molecular weight of 391.76 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide is sourced from PubChem (CID 90393711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).