2-(3-bromo-5-fluorophenyl)-1-(2-methyloxan-2-yl)ethanone

C14H16BrFO2 — CID 80685776

IUPAC2-(3-bromo-5-fluorophenyl)-1-(2-methyloxan-2-yl)ethanone
SMILESCC1(C(=O)Cc2cc(F)cc(Br)c2)CCCCO1
InChIInChI=1S/C14H16BrFO2/c1-14(4-2-3-5-18-14)13(17)8-10-6-11(15)9-12(16)7-10/h6-7,9H,2-5,8H2,1H3
InChIKeyQMBNALFHCUATLT-UHFFFAOYSA-N
MW315.18 g/mol
LogP3.66
Rot. Bonds3

About 2-(3-bromo-5-fluorophenyl)-1-(2-methyloxan-2-yl)ethanone

2-(3-bromo-5-fluorophenyl)-1-(2-methyloxan-2-yl)ethanone (PubChem CID 80685776) has the molecular formula C14H16BrFO2 and a molecular weight of 315.18 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenyl)-1-(2-methyloxan-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenyl)-1-(2-methyloxan-2-yl)ethanone
PubChem CID80685776
Molecular FormulaC14H16BrFO2
Molecular Weight315.18 g/mol
Exact Mass314.03
IUPAC Name2-(3-bromo-5-fluorophenyl)-1-(2-methyloxan-2-yl)ethanone
SMILESCC1(C(=O)Cc2cc(F)cc(Br)c2)CCCCO1
InChIInChI=1S/C14H16BrFO2/c1-14(4-2-3-5-18-14)13(17)8-10-6-11(15)9-12(16)7-10/h6-7,9H,2-5,8H2,1H3
InChIKeyQMBNALFHCUATLT-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-5-fluorophenyl)-1-(1-ethoxycyclopentyl)ethanone
CID 116747912
2-(3-bromo-5-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 116750349
2-(3-fluoro-4-methoxyphenyl)-1-(2-methyloxan-2-yl)ethanone
CID 80685144
2-(3-bromo-5-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
CID 116572798
1-(3-bromo-5-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446397
2-(2-amino-4-pyridinyl)-1-(2-methyloxan-2-yl)ethanone
CID 80684491
N-[(3-bromo-5-fluorophenyl)methyl]-1-methylcyclohexan-1-amine
CID 79710408
2-[(3-bromo-5-fluorophenyl)methyl]-2-methylazepane
CID 79708666
2-(2-chloro-3-fluorophenyl)-1-(2-methyloxan-2-yl)ethanone
CID 112653397
2-(3,5-difluorophenyl)-1-(1-ethylcyclopentyl)ethanone
CID 105412230
1-[(3-bromo-5-fluorophenyl)methyl]cyclohexan-1-amine
CID 79701490
1-[(3-bromo-5-fluorophenyl)methyl]cycloheptan-1-amine
CID 79701350

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenyl)-1-(2-methyloxan-2-yl)ethanone?
The IUPAC name of 2-(3-bromo-5-fluorophenyl)-1-(2-methyloxan-2-yl)ethanone (CID 80685776) is 2-(3-bromo-5-fluorophenyl)-1-(2-methyloxan-2-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-5-fluorophenyl)-1-(2-methyloxan-2-yl)ethanone?
The canonical SMILES for 2-(3-bromo-5-fluorophenyl)-1-(2-methyloxan-2-yl)ethanone is CC1(C(=O)Cc2cc(F)cc(Br)c2)CCCCO1.
What is the InChIKey of 2-(3-bromo-5-fluorophenyl)-1-(2-methyloxan-2-yl)ethanone?
The InChIKey is QMBNALFHCUATLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFO2/c1-14(4-2-3-5-18-14)13(17)8-10-6-11(15)9-12(16)7-10/h6-7,9H,2-5,8H2,1H3.
What are the key properties of 2-(3-bromo-5-fluorophenyl)-1-(2-methyloxan-2-yl)ethanone?
2-(3-bromo-5-fluorophenyl)-1-(2-methyloxan-2-yl)ethanone has a molecular weight of 315.18 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluorophenyl)-1-(2-methyloxan-2-yl)ethanone is sourced from PubChem (CID 80685776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).