1-(5-bromo-2-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone

C14H14BrF3O — CID 114224650

IUPAC1-(5-bromo-2-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
SMILESO=C(CC1CCCC(F)(F)C1)c1cc(Br)ccc1F
InChIInChI=1S/C14H14BrF3O/c15-10-3-4-12(16)11(7-10)13(19)6-9-2-1-5-14(17,18)8-9/h3-4,7,9H,1-2,5-6,8H2
InChIKeyDRWFTBMDXNTTKB-UHFFFAOYSA-N
MW335.16 g/mol
LogP4.99
Rot. Bonds3

About 1-(5-bromo-2-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone

1-(5-bromo-2-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone (PubChem CID 114224650) has the molecular formula C14H14BrF3O and a molecular weight of 335.16 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
PubChem CID114224650
Molecular FormulaC14H14BrF3O
Molecular Weight335.16 g/mol
Exact Mass334.02
IUPAC Name1-(5-bromo-2-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
SMILESO=C(CC1CCCC(F)(F)C1)c1cc(Br)ccc1F
InChIInChI=1S/C14H14BrF3O/c15-10-3-4-12(16)11(7-10)13(19)6-9-2-1-5-14(17,18)8-9/h3-4,7,9H,1-2,5-6,8H2
InChIKeyDRWFTBMDXNTTKB-UHFFFAOYSA-N
XLogP4.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-amino-5-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114224634
1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114224567
1-(4-bromo-2-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone
CID 114224654
1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114225680
1-(2-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114225591
1-(4-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114225535
1-(5-bromo-2-fluorophenyl)-3-cyclopentylpropan-1-one
CID 115784576
2-(3,3-difluorocyclohexyl)-1-(3-fluoro-2-pyridinyl)ethanone
CID 114224626
N-[(3-bromophenyl)methyl]-1-(3,3-difluorocyclohexyl)methanamine
CID 114223764
5-bromo-N-(3,3-difluorocyclobutyl)-2-fluorobenzamide
CID 155293429
[2-(5-bromo-2-fluorophenyl)-1-(3,3-difluorocyclohexyl)ethyl]hydrazine
CID 114216932
2-[2-(3,3-difluorocyclohexyl)acetyl]-6-fluoro-8-hydroxychromen-4-one
CID 158087900

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone (CID 114224650) is 1-(5-bromo-2-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone is O=C(CC1CCCC(F)(F)C1)c1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone?
The InChIKey is DRWFTBMDXNTTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3O/c15-10-3-4-12(16)11(7-10)13(19)6-9-2-1-5-14(17,18)8-9/h3-4,7,9H,1-2,5-6,8H2.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone?
1-(5-bromo-2-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone has a molecular weight of 335.16 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone is sourced from PubChem (CID 114224650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).