6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C17H13ClF3NO3 — CID 7668576

IUPAC6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C17H13ClF3NO3/c18-13-8-10(9-14-15(13)25-7-1-6-24-14)16(23)22-12-4-2-11(3-5-12)17(19,20)21/h2-5,8-9H,1,6-7H2,(H,22,23)
InChIKeyCPVWHNNZPZUETA-UHFFFAOYSA-N
MW371.74 g/mol
LogP4.77
Rot. Bonds2

About 6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 7668576) has the molecular formula C17H13ClF3NO3 and a molecular weight of 371.74 g/mol. Its IUPAC name is 6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID7668576
Molecular FormulaC17H13ClF3NO3
Molecular Weight371.74 g/mol
Exact Mass371.05
IUPAC Name6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C17H13ClF3NO3/c18-13-8-10(9-14-15(13)25-7-1-6-24-14)16(23)22-12-4-2-11(3-5-12)17(19,20)21/h2-5,8-9H,1,6-7H2,(H,22,23)
InChIKeyCPVWHNNZPZUETA-UHFFFAOYSA-N
XLogP4.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.74
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-N-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27365355
6-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27665951
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061
6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9193042
5-chloro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55699393
6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 78811827
6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29195478
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
6-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 36542695
6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55509458
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-3-(trifluoromethyl)benzamide
CID 56797316
N-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55780759

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 7668576) is 6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is CPVWHNNZPZUETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO3/c18-13-8-10(9-14-15(13)25-7-1-6-24-14)16(23)22-12-4-2-11(3-5-12)17(19,20)21/h2-5,8-9H,1,6-7H2,(H,22,23).
What are the key properties of 6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 371.74 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 7668576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).