7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide

C16H11ClF3NO3 — CID 33248256

IUPAC7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H11ClF3NO3/c17-12-5-10(6-13-14(12)24-8-23-13)15(22)21-7-9-2-1-3-11(4-9)16(18,19)20/h1-6H,7-8H2,(H,21,22)
InChIKeyBRQGZBBTMQPPIW-UHFFFAOYSA-N
MW357.72 g/mol
LogP4.02
Rot. Bonds3

About 7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide

7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 33248256) has the molecular formula C16H11ClF3NO3 and a molecular weight of 357.72 g/mol. Its IUPAC name is 7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID33248256
Molecular FormulaC16H11ClF3NO3
Molecular Weight357.72 g/mol
Exact Mass357.04
IUPAC Name7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H11ClF3NO3/c17-12-5-10(6-13-14(12)24-8-23-13)15(22)21-7-9-2-1-3-11(4-9)16(18,19)20/h1-6H,7-8H2,(H,21,22)
InChIKeyBRQGZBBTMQPPIW-UHFFFAOYSA-N
XLogP4.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.72
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide
CID 46601534
7-chloro-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 9404639
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
7-chloro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 24549850
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
N-[[3-(trifluoromethyl)phenyl]methyl]furan-3-carboxamide
CID 27515082
7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 66170274
7-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103772456
4-sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 107020234
4-(dimethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 27515025
7-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzodioxole-5-carboxamide
CID 103843724
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 33248256) is 7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is BRQGZBBTMQPPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO3/c17-12-5-10(6-13-14(12)24-8-23-13)15(22)21-7-9-2-1-3-11(4-9)16(18,19)20/h1-6H,7-8H2,(H,21,22).
What are the key properties of 7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 357.72 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 33248256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).