1-(bromomethyl)-1-[(2,5-difluorophenyl)sulfonylmethyl]cycloheptane

C15H19BrF2O2S — CID 65005457

IUPAC1-(bromomethyl)-1-[(2,5-difluorophenyl)sulfonylmethyl]cycloheptane
SMILESO=S(=O)(CC1(CBr)CCCCCC1)c1cc(F)ccc1F
InChIInChI=1S/C15H19BrF2O2S/c16-10-15(7-3-1-2-4-8-15)11-21(19,20)14-9-12(17)5-6-13(14)18/h5-6,9H,1-4,7-8,10-11H2
InChIKeyLWOFABVPWKUGID-UHFFFAOYSA-N
MW381.28 g/mol
LogP4.47
Rot. Bonds4

About 1-(bromomethyl)-1-[(2,5-difluorophenyl)sulfonylmethyl]cycloheptane

1-(bromomethyl)-1-[(2,5-difluorophenyl)sulfonylmethyl]cycloheptane (PubChem CID 65005457) has the molecular formula C15H19BrF2O2S and a molecular weight of 381.28 g/mol. Its IUPAC name is 1-(bromomethyl)-1-[(2,5-difluorophenyl)sulfonylmethyl]cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-[(2,5-difluorophenyl)sulfonylmethyl]cycloheptane
PubChem CID65005457
Molecular FormulaC15H19BrF2O2S
Molecular Weight381.28 g/mol
Exact Mass380.03
IUPAC Name1-(bromomethyl)-1-[(2,5-difluorophenyl)sulfonylmethyl]cycloheptane
SMILESO=S(=O)(CC1(CBr)CCCCCC1)c1cc(F)ccc1F
InChIInChI=1S/C15H19BrF2O2S/c16-10-15(7-3-1-2-4-8-15)11-21(19,20)14-9-12(17)5-6-13(14)18/h5-6,9H,1-4,7-8,10-11H2
InChIKeyLWOFABVPWKUGID-UHFFFAOYSA-N
XLogP4.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(bromomethyl)cyclopentyl]methylsulfonyl]-2,4-difluorobenzene
CID 65001618
1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-2,4-difluorobenzene
CID 65009748
1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-fluorobenzene
CID 65007029
N-[[1-(bromomethyl)cyclopropyl]methyl]-2,5-difluorobenzenesulfonamide
CID 115456575
1-[[1-(bromomethyl)cyclohexyl]methoxy]-2,4-difluorobenzene
CID 65002199
2-[[1-(bromomethyl)cyclobutyl]methoxy]-1,4-difluorobenzene
CID 65008006
2-[1-[(2,4-difluorophenyl)sulfonylmethyl]cyclopropyl]ethanamine
CID 65494913
1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-3-methylbenzene
CID 65006643
2-(3-bromo-2-methylpropyl)sulfonyl-1,4-difluorobenzene
CID 64995930
N-[[1-(bromomethyl)cyclopropyl]methyl]-2,4-difluorobenzenesulfonamide
CID 113313602
1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-4-nitrobenzene
CID 65007179
N-[1-(bromomethyl)cyclohexyl]-5-fluoro-2-methylbenzenesulfonamide
CID 114293734

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-[(2,5-difluorophenyl)sulfonylmethyl]cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-[(2,5-difluorophenyl)sulfonylmethyl]cycloheptane (CID 65005457) is 1-(bromomethyl)-1-[(2,5-difluorophenyl)sulfonylmethyl]cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-[(2,5-difluorophenyl)sulfonylmethyl]cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-[(2,5-difluorophenyl)sulfonylmethyl]cycloheptane is O=S(=O)(CC1(CBr)CCCCCC1)c1cc(F)ccc1F.
What is the InChIKey of 1-(bromomethyl)-1-[(2,5-difluorophenyl)sulfonylmethyl]cycloheptane?
The InChIKey is LWOFABVPWKUGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF2O2S/c16-10-15(7-3-1-2-4-8-15)11-21(19,20)14-9-12(17)5-6-13(14)18/h5-6,9H,1-4,7-8,10-11H2.
What are the key properties of 1-(bromomethyl)-1-[(2,5-difluorophenyl)sulfonylmethyl]cycloheptane?
1-(bromomethyl)-1-[(2,5-difluorophenyl)sulfonylmethyl]cycloheptane has a molecular weight of 381.28 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-[(2,5-difluorophenyl)sulfonylmethyl]cycloheptane is sourced from PubChem (CID 65005457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).