4-bromo-1-(1-fluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene

C17H18BrFO — CID 118092970

IUPAC4-bromo-1-(1-fluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene
SMILESCc1cc(Br)ccc1C(CF)COCc1ccccc1
InChIInChI=1S/C17H18BrFO/c1-13-9-16(18)7-8-17(13)15(10-19)12-20-11-14-5-3-2-4-6-14/h2-9,15H,10-12H2,1H3
InChIKeyOGKSZFWTSOEVOI-UHFFFAOYSA-N
MW337.23 g/mol
LogP5.03
Rot. Bonds6

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

4-bromo-1-(1-fluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene (PubChem CID 118092970) has the molecular formula C17H18BrFO and a molecular weight of 337.23 g/mol. Its IUPAC name is 4-bromo-1-(1-fluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene.

Molecular Properties

Compound Name4-bromo-1-(1-fluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene
PubChem CID118092970
Molecular FormulaC17H18BrFO
Molecular Weight337.23 g/mol
Exact Mass336.05
IUPAC Name4-bromo-1-(1-fluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene
SMILESCc1cc(Br)ccc1C(CF)COCc1ccccc1
InChIInChI=1S/C17H18BrFO/c1-13-9-16(18)7-8-17(13)15(10-19)12-20-11-14-5-3-2-4-6-14/h2-9,15H,10-12H2,1H3
InChIKeyOGKSZFWTSOEVOI-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.23
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 11254408
1,1'-Biphenyl, 3-bromo-4'-(ethoxymethyl)-
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CID 61531714
4-Bromo-1-fluoro-2-(methoxymethyl)benzene
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CID 10560525
4-Bromo-2-fluoro-1-(methoxymethyl)benzene
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5-Bromo-1,3-dihydro-2-benzofuran
CID 52988095
6-Bromo-1,1-dimethyl-1,3-dihydro-2-benzofuran
CID 57803842
1-Bromo-4-(1-methoxycyclohexyl)benzene
CID 68402620
5-Bromo-1,1-dimethyl-1,3-dihydro-2-benzofuran
CID 68488208
1-Bromo-2-fluoro-3-(methoxymethyl)benzene
CID 70660929
2-(4-Bromo-2-methylphenyl)oxirane
CID 130949620

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(1-fluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene?
The IUPAC name of 4-bromo-1-(1-fluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene (CID 118092970) is 4-bromo-1-(1-fluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene.
What is the SMILES notation for 4-bromo-1-(1-fluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene?
The canonical SMILES for 4-bromo-1-(1-fluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene is Cc1cc(Br)ccc1C(CF)COCc1ccccc1.
What is the InChIKey of 4-bromo-1-(1-fluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene?
The InChIKey is OGKSZFWTSOEVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFO/c1-13-9-16(18)7-8-17(13)15(10-19)12-20-11-14-5-3-2-4-6-14/h2-9,15H,10-12H2,1H3.
What are the key properties of 4-bromo-1-(1-fluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene?
4-bromo-1-(1-fluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene has a molecular weight of 337.23 g/mol, XLogP of 5.03, 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-fluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene is sourced from PubChem (CID 118092970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).