7-[3,5-bis(trifluoromethyl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine

C18H14F6N2OS — CID 90775281

IUPAC7-[3,5-bis(trifluoromethyl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
SMILESFC(F)(F)c1cc(Oc2ccc3c(c2)SNC2CCCN32)cc(C(F)(F)F)c1
InChIInChI=1S/C18H14F6N2OS/c19-17(20,21)10-6-11(18(22,23)24)8-13(7-10)27-12-3-4-14-15(9-12)28-25-16-2-1-5-26(14)16/h3-4,6-9,16,25H,1-2,5H2
InChIKeyNQILBYLFDIWYEL-UHFFFAOYSA-N
MW420.38 g/mol
LogP6.05
Rot. Bonds2

About 7-[3,5-bis(trifluoromethyl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine

7-[3,5-bis(trifluoromethyl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine (PubChem CID 90775281) has the molecular formula C18H14F6N2OS and a molecular weight of 420.38 g/mol. Its IUPAC name is 7-[3,5-bis(trifluoromethyl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine.

Molecular Properties

Compound Name7-[3,5-bis(trifluoromethyl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
PubChem CID90775281
Molecular FormulaC18H14F6N2OS
Molecular Weight420.38 g/mol
Exact Mass420.07
IUPAC Name7-[3,5-bis(trifluoromethyl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
SMILESFC(F)(F)c1cc(Oc2ccc3c(c2)SNC2CCCN32)cc(C(F)(F)F)c1
InChIInChI=1S/C18H14F6N2OS/c19-17(20,21)10-6-11(18(22,23)24)8-13(7-10)27-12-3-4-14-15(9-12)28-25-16-2-1-5-26(14)16/h3-4,6-9,16,25H,1-2,5H2
InChIKeyNQILBYLFDIWYEL-UHFFFAOYSA-N
XLogP6.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[3-(1,2,4-triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
CID 90986135
7-[3-(triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
CID 90879186
1-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine
CID 168512748
1-cyclopropyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine
CID 115502363
(1R,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one
CID 144785628
(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 58180861
7-[3-(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decan-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide;hydrochloride
CID 69197873
(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 2,2-dimethylpropanoate
CID 15908227
3-[2-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1H-pyridin-4-one
CID 173058853
1-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-N,N-dimethylmethanamine
CID 145011453
(2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 7200490
(3aR)-5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 6558107

Frequently Asked Questions

What is the IUPAC name of 7-[3,5-bis(trifluoromethyl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine?
The IUPAC name of 7-[3,5-bis(trifluoromethyl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine (CID 90775281) is 7-[3,5-bis(trifluoromethyl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine.
What is the SMILES notation for 7-[3,5-bis(trifluoromethyl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine?
The canonical SMILES for 7-[3,5-bis(trifluoromethyl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine is FC(F)(F)c1cc(Oc2ccc3c(c2)SNC2CCCN32)cc(C(F)(F)F)c1.
What is the InChIKey of 7-[3,5-bis(trifluoromethyl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine?
The InChIKey is NQILBYLFDIWYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N2OS/c19-17(20,21)10-6-11(18(22,23)24)8-13(7-10)27-12-3-4-14-15(9-12)28-25-16-2-1-5-26(14)16/h3-4,6-9,16,25H,1-2,5H2.
What are the key properties of 7-[3,5-bis(trifluoromethyl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine?
7-[3,5-bis(trifluoromethyl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine has a molecular weight of 420.38 g/mol, XLogP of 6.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,5-bis(trifluoromethyl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine is sourced from PubChem (CID 90775281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).