4-bromo-1-(1,1-difluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene

C17H17BrF2O — CID 118092900

IUPAC4-bromo-1-(1,1-difluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene
SMILESCc1cc(Br)ccc1C(COCc1ccccc1)C(F)F
InChIInChI=1S/C17H17BrF2O/c1-12-9-14(18)7-8-15(12)16(17(19)20)11-21-10-13-5-3-2-4-6-13/h2-9,16-17H,10-11H2,1H3
InChIKeyHUIZOYNBIVEIJO-UHFFFAOYSA-N
MW355.22 g/mol
LogP5.32
Rot. Bonds6

About 4-bromo-1-(1,1-difluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene

4-bromo-1-(1,1-difluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene (PubChem CID 118092900) has the molecular formula C17H17BrF2O and a molecular weight of 355.22 g/mol. Its IUPAC name is 4-bromo-1-(1,1-difluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene.

Molecular Properties

Compound Name4-bromo-1-(1,1-difluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene
PubChem CID118092900
Molecular FormulaC17H17BrF2O
Molecular Weight355.22 g/mol
Exact Mass354.04
IUPAC Name4-bromo-1-(1,1-difluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene
SMILESCc1cc(Br)ccc1C(COCc1ccccc1)C(F)F
InChIInChI=1S/C17H17BrF2O/c1-12-9-14(18)7-8-15(12)16(17(19)20)11-21-10-13-5-3-2-4-6-13/h2-9,16-17H,10-11H2,1H3
InChIKeyHUIZOYNBIVEIJO-UHFFFAOYSA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.22
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-((Benzyloxy)methyl)-4-bromobenzene
CID 11254408
1,1'-Biphenyl, 3-bromo-4'-(ethoxymethyl)-
CID 3066125
7-bromo-3,4-dihydro-1H-2-benzopyran
CID 10560525
6-Bromo-1,1-dimethyl-1,3-dihydro-2-benzofuran
CID 57803842
1-Bromo-4-((2,2,2-trifluoroethoxy)methyl)benzene
CID 61531965
1-Bromo-4-(1-methoxycyclohexyl)benzene
CID 68402620
5-Bromo-1,1-dimethyl-1,3-dihydro-2-benzofuran
CID 68488208
6-bromo-1,1-dimethyl-3,4-dihydro-1H-2-benzopyran
CID 139328426
1,2-Dibromo-4,5-bis(2,2,2-trifluoroethoxymethyl)benzene
CID 12606466
4-Bromo-2,6-difluorobenzyl alcohol, 2-methylbutyl ether
CID 91733461
4-Bromo-2,6-difluorobenzyl alcohol, 2-methylpropyl ether
CID 91733706
4-Bromo-2,6-difluorobenzyl alcohol, 3-methylbutyl ether
CID 91733708

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(1,1-difluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene?
The IUPAC name of 4-bromo-1-(1,1-difluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene (CID 118092900) is 4-bromo-1-(1,1-difluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene.
What is the SMILES notation for 4-bromo-1-(1,1-difluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene?
The canonical SMILES for 4-bromo-1-(1,1-difluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene is Cc1cc(Br)ccc1C(COCc1ccccc1)C(F)F.
What is the InChIKey of 4-bromo-1-(1,1-difluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene?
The InChIKey is HUIZOYNBIVEIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2O/c1-12-9-14(18)7-8-15(12)16(17(19)20)11-21-10-13-5-3-2-4-6-13/h2-9,16-17H,10-11H2,1H3.
What are the key properties of 4-bromo-1-(1,1-difluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene?
4-bromo-1-(1,1-difluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene has a molecular weight of 355.22 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(1,1-difluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene is sourced from PubChem (CID 118092900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).