2,3-bis(bromomethyl)-1,4-difluorobenzene;4,7-difluoro-2,3-dihydro-1H-isoindole;1,4-difluoro-2,3-dimethylbenzene;[3,6-difluoro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine

C39H36Br2F8N2O2S — CID 158192684

IUPAC2,3-bis(bromomethyl)-1,4-difluorobenzene;4,7-difluoro-2,3-dihydro-1H-isoindole;1,4-difluoro-2,3-dimethylbenzene;[3,6-difluoro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine
SMILESCc1c(F)ccc(F)c1C.Cc1ccc(S(=O)(=O)Cc2c(F)ccc(F)c2CN)cc1.Fc1ccc(F)c(CBr)c1CBr.Fc1ccc(F)c2c1CNC2
InChIInChI=1S/C15H15F2NO2S.C8H6Br2F2.C8H7F2N.C8H8F2/c1-10-2-4-11(5-3-10)21(19,20)9-13-12(8-18)14(16)6-7-15(13)17;9-3-5-6(4-10)8(12)2-1-7(5)11;9-7-1-2-8(10)6-4-11-3-5(6)7;1-5-6(2)8(10)4-3-7(5)9/h2-7H,8-9,18H2,1H3;1-2H,3-4H2;1-2,11H,3-4H2;3-4H,1-2H3
InChIKeyFZYOAYZPEIKHLX-UHFFFAOYSA-N
MW908.59 g/mol
LogP10.61
Rot. Bonds6

About 2,3-bis(bromomethyl)-1,4-difluorobenzene;4,7-difluoro-2,3-dihydro-1H-isoindole;1,4-difluoro-2,3-dimethylbenzene;[3,6-difluoro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine

2,3-bis(bromomethyl)-1,4-difluorobenzene;4,7-difluoro-2,3-dihydro-1H-isoindole;1,4-difluoro-2,3-dimethylbenzene;[3,6-difluoro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine (PubChem CID 158192684) has the molecular formula C39H36Br2F8N2O2S and a molecular weight of 908.59 g/mol. Its IUPAC name is 2,3-bis(bromomethyl)-1,4-difluorobenzene;4,7-difluoro-2,3-dihydro-1H-isoindole;1,4-difluoro-2,3-dimethylbenzene;[3,6-difluoro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine.

Molecular Properties

Compound Name2,3-bis(bromomethyl)-1,4-difluorobenzene;4,7-difluoro-2,3-dihydro-1H-isoindole;1,4-difluoro-2,3-dimethylbenzene;[3,6-difluoro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine
PubChem CID158192684
Molecular FormulaC39H36Br2F8N2O2S
Molecular Weight908.59 g/mol
Exact Mass906.07
IUPAC Name2,3-bis(bromomethyl)-1,4-difluorobenzene;4,7-difluoro-2,3-dihydro-1H-isoindole;1,4-difluoro-2,3-dimethylbenzene;[3,6-difluoro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine
SMILESCc1c(F)ccc(F)c1C.Cc1ccc(S(=O)(=O)Cc2c(F)ccc(F)c2CN)cc1.Fc1ccc(F)c(CBr)c1CBr.Fc1ccc(F)c2c1CNC2
InChIInChI=1S/C15H15F2NO2S.C8H6Br2F2.C8H7F2N.C8H8F2/c1-10-2-4-11(5-3-10)21(19,20)9-13-12(8-18)14(16)6-7-15(13)17;9-3-5-6(4-10)8(12)2-1-7(5)11;9-7-1-2-8(10)6-4-11-3-5(6)7;1-5-6(2)8(10)4-3-7(5)9/h2-7H,8-9,18H2,1H3;1-2H,3-4H2;1-2,11H,3-4H2;3-4H,1-2H3
InChIKeyFZYOAYZPEIKHLX-UHFFFAOYSA-N
XLogP10.61
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.59
LogP ≤ 510.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3-bis(bromomethyl)-1,4-difluorobenzene;4,7-difluoro-2,3-dihydro-1H-isoindole;1,4-difluoro-2,3-dimethylbenzene;[3,6-difluoro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(bromomethyl)-1,4-difluorobenzene;4,7-difluoro-2,3-dihydro-1H-isoindole;1,4-difluoro-2,3-dimethylbenzene;[3,6-difluoro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine?
The IUPAC name of 2,3-bis(bromomethyl)-1,4-difluorobenzene;4,7-difluoro-2,3-dihydro-1H-isoindole;1,4-difluoro-2,3-dimethylbenzene;[3,6-difluoro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine (CID 158192684) is 2,3-bis(bromomethyl)-1,4-difluorobenzene;4,7-difluoro-2,3-dihydro-1H-isoindole;1,4-difluoro-2,3-dimethylbenzene;[3,6-difluoro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine.
What is the SMILES notation for 2,3-bis(bromomethyl)-1,4-difluorobenzene;4,7-difluoro-2,3-dihydro-1H-isoindole;1,4-difluoro-2,3-dimethylbenzene;[3,6-difluoro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine?
The canonical SMILES for 2,3-bis(bromomethyl)-1,4-difluorobenzene;4,7-difluoro-2,3-dihydro-1H-isoindole;1,4-difluoro-2,3-dimethylbenzene;[3,6-difluoro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine is Cc1c(F)ccc(F)c1C.Cc1ccc(S(=O)(=O)Cc2c(F)ccc(F)c2CN)cc1.Fc1ccc(F)c(CBr)c1CBr.Fc1ccc(F)c2c1CNC2.
What is the InChIKey of 2,3-bis(bromomethyl)-1,4-difluorobenzene;4,7-difluoro-2,3-dihydro-1H-isoindole;1,4-difluoro-2,3-dimethylbenzene;[3,6-difluoro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine?
The InChIKey is FZYOAYZPEIKHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2S.C8H6Br2F2.C8H7F2N.C8H8F2/c1-10-2-4-11(5-3-10)21(19,20)9-13-12(8-18)14(16)6-7-15(13)17;9-3-5-6(4-10)8(12)2-1-7(5)11;9-7-1-2-8(10)6-4-11-3-5(6)7;1-5-6(2)8(10)4-3-7(5)9/h2-7H,8-9,18H2,1H3;1-2H,3-4H2;1-2,11H,3-4H2;3-4H,1-2H3.
What are the key properties of 2,3-bis(bromomethyl)-1,4-difluorobenzene;4,7-difluoro-2,3-dihydro-1H-isoindole;1,4-difluoro-2,3-dimethylbenzene;[3,6-difluoro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine?
2,3-bis(bromomethyl)-1,4-difluorobenzene;4,7-difluoro-2,3-dihydro-1H-isoindole;1,4-difluoro-2,3-dimethylbenzene;[3,6-difluoro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine has a molecular weight of 908.59 g/mol, XLogP of 10.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(bromomethyl)-1,4-difluorobenzene;4,7-difluoro-2,3-dihydro-1H-isoindole;1,4-difluoro-2,3-dimethylbenzene;[3,6-difluoro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine is sourced from PubChem (CID 158192684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).