6-(bromomethyl)-2-(trifluoromethyl)benzo[b][1]benzoxepine;[2-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]methanol

C32H21BrF6O3 — CID 162142954

IUPAC6-(bromomethyl)-2-(trifluoromethyl)benzo[b][1]benzoxepine;[2-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]methanol
SMILESFC(F)(F)c1ccc2c(c1)Oc1ccccc1C(CBr)=C2.OCC1=Cc2ccc(C(F)(F)F)cc2Oc2ccccc21
InChIInChI=1S/C16H10BrF3O.C16H11F3O2/c17-9-11-7-10-5-6-12(16(18,19)20)8-15(10)21-14-4-2-1-3-13(11)14;17-16(18,19)12-6-5-10-7-11(9-20)13-3-1-2-4-14(13)21-15(10)8-12/h1-8H,9H2;1-8,20H,9H2
InChIKeyZKEAOAIWUOGRNM-UHFFFAOYSA-N
MW647.41 g/mol
LogP10.09
Rot. Bonds2

About 6-(bromomethyl)-2-(trifluoromethyl)benzo[b][1]benzoxepine;[2-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]methanol

6-(bromomethyl)-2-(trifluoromethyl)benzo[b][1]benzoxepine;[2-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]methanol (PubChem CID 162142954) has the molecular formula C32H21BrF6O3 and a molecular weight of 647.41 g/mol. Its IUPAC name is 6-(bromomethyl)-2-(trifluoromethyl)benzo[b][1]benzoxepine;[2-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]methanol.

Molecular Properties

Compound Name6-(bromomethyl)-2-(trifluoromethyl)benzo[b][1]benzoxepine;[2-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]methanol
PubChem CID162142954
Molecular FormulaC32H21BrF6O3
Molecular Weight647.41 g/mol
Exact Mass646.06
IUPAC Name6-(bromomethyl)-2-(trifluoromethyl)benzo[b][1]benzoxepine;[2-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]methanol
SMILESFC(F)(F)c1ccc2c(c1)Oc1ccccc1C(CBr)=C2.OCC1=Cc2ccc(C(F)(F)F)cc2Oc2ccccc21
InChIInChI=1S/C16H10BrF3O.C16H11F3O2/c17-9-11-7-10-5-6-12(16(18,19)20)8-15(10)21-14-4-2-1-3-13(11)14;17-16(18,19)12-6-5-10-7-11(9-20)13-3-1-2-4-14(13)21-15(10)8-12/h1-8H,9H2;1-8,20H,9H2
InChIKeyZKEAOAIWUOGRNM-UHFFFAOYSA-N
XLogP10.09
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.41
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]propan-1-amine
CID 154349379
N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-5-yl]propan-1-amine
CID 160826169
1-benzo[b][1]benzoxepin-5-yl-N-methylmethanamine
CID 10037165
16-(trifluoromethyl)-13-oxa-2,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),5,7,9,11,15,17-heptaene
CID 132511211
2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol
CID 10222040
6-chloro-9-(trifluoromethyl)benzo[b][1,4]benzoxazepine
CID 67007246
2,7-bis(trifluoromethyl)spiro[fluorene-9,9'-xanthene]
CID 118965533
1-(benzo[b][1]benzoxepin-5-ylmethyl)pyrrole
CID 140972808
[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]methanol
CID 172649051
4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzoic acid
CID 67007559
N-hydroxy-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzamide
CID 25189604
N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine
CID 6419718

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-2-(trifluoromethyl)benzo[b][1]benzoxepine;[2-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]methanol?
The IUPAC name of 6-(bromomethyl)-2-(trifluoromethyl)benzo[b][1]benzoxepine;[2-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]methanol (CID 162142954) is 6-(bromomethyl)-2-(trifluoromethyl)benzo[b][1]benzoxepine;[2-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]methanol.
What is the SMILES notation for 6-(bromomethyl)-2-(trifluoromethyl)benzo[b][1]benzoxepine;[2-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]methanol?
The canonical SMILES for 6-(bromomethyl)-2-(trifluoromethyl)benzo[b][1]benzoxepine;[2-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]methanol is FC(F)(F)c1ccc2c(c1)Oc1ccccc1C(CBr)=C2.OCC1=Cc2ccc(C(F)(F)F)cc2Oc2ccccc21.
What is the InChIKey of 6-(bromomethyl)-2-(trifluoromethyl)benzo[b][1]benzoxepine;[2-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]methanol?
The InChIKey is ZKEAOAIWUOGRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3O.C16H11F3O2/c17-9-11-7-10-5-6-12(16(18,19)20)8-15(10)21-14-4-2-1-3-13(11)14;17-16(18,19)12-6-5-10-7-11(9-20)13-3-1-2-4-14(13)21-15(10)8-12/h1-8H,9H2;1-8,20H,9H2.
What are the key properties of 6-(bromomethyl)-2-(trifluoromethyl)benzo[b][1]benzoxepine;[2-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]methanol?
6-(bromomethyl)-2-(trifluoromethyl)benzo[b][1]benzoxepine;[2-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]methanol has a molecular weight of 647.41 g/mol, XLogP of 10.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-2-(trifluoromethyl)benzo[b][1]benzoxepine;[2-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]methanol is sourced from PubChem (CID 162142954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).