[1-[4-bromo-3-(trifluoromethyl)phenyl]cyclopropyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate

C23H16BrF3O4S — CID 166387189

IUPAC[1-[4-bromo-3-(trifluoromethyl)phenyl]cyclopropyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
SMILESO=C(OC1(c2ccc(Br)c(C(F)(F)F)c2)CC1)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C23H16BrF3O4S/c24-16-3-2-14(12-15(16)23(25,26)27)22(7-8-22)31-21(28)20-6-5-19(32-20)13-1-4-17-18(11-13)30-10-9-29-17/h1-6,11-12H,7-10H2
InChIKeyYTXDPYRLAQFQQY-UHFFFAOYSA-N
MW525.34 g/mol
LogP6.81
Rot. Bonds4

About [1-[4-bromo-3-(trifluoromethyl)phenyl]cyclopropyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate

[1-[4-bromo-3-(trifluoromethyl)phenyl]cyclopropyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate (PubChem CID 166387189) has the molecular formula C23H16BrF3O4S and a molecular weight of 525.34 g/mol. Its IUPAC name is [1-[4-bromo-3-(trifluoromethyl)phenyl]cyclopropyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[4-bromo-3-(trifluoromethyl)phenyl]cyclopropyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
PubChem CID166387189
Molecular FormulaC23H16BrF3O4S
Molecular Weight525.34 g/mol
Exact Mass523.99
IUPAC Name[1-[4-bromo-3-(trifluoromethyl)phenyl]cyclopropyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
SMILESO=C(OC1(c2ccc(Br)c(C(F)(F)F)c2)CC1)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C23H16BrF3O4S/c24-16-3-2-14(12-15(16)23(25,26)27)22(7-8-22)31-21(28)20-6-5-19(32-20)13-1-4-17-18(11-13)30-10-9-29-17/h1-6,11-12H,7-10H2
InChIKeyYTXDPYRLAQFQQY-UHFFFAOYSA-N
XLogP6.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.34
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-morpholin-4-ylmethanone
CID 18105362
(1,3-dioxoisoindol-2-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 18156040
(2-oxo-2-piperidin-1-ylethyl) 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 18085272
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 18273522
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258549
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 18147513
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 16601451
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 18085273
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide
CID 55372223
3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonitrile
CID 117002046
N-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylthiophene-2-carboxamide
CID 30496126
[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55976994

Frequently Asked Questions

What is the IUPAC name of [1-[4-bromo-3-(trifluoromethyl)phenyl]cyclopropyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
The IUPAC name of [1-[4-bromo-3-(trifluoromethyl)phenyl]cyclopropyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate (CID 166387189) is [1-[4-bromo-3-(trifluoromethyl)phenyl]cyclopropyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate.
What is the SMILES notation for [1-[4-bromo-3-(trifluoromethyl)phenyl]cyclopropyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
The canonical SMILES for [1-[4-bromo-3-(trifluoromethyl)phenyl]cyclopropyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate is O=C(OC1(c2ccc(Br)c(C(F)(F)F)c2)CC1)c1ccc(-c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of [1-[4-bromo-3-(trifluoromethyl)phenyl]cyclopropyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
The InChIKey is YTXDPYRLAQFQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrF3O4S/c24-16-3-2-14(12-15(16)23(25,26)27)22(7-8-22)31-21(28)20-6-5-19(32-20)13-1-4-17-18(11-13)30-10-9-29-17/h1-6,11-12H,7-10H2.
What are the key properties of [1-[4-bromo-3-(trifluoromethyl)phenyl]cyclopropyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
[1-[4-bromo-3-(trifluoromethyl)phenyl]cyclopropyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate has a molecular weight of 525.34 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-bromo-3-(trifluoromethyl)phenyl]cyclopropyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate is sourced from PubChem (CID 166387189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).