1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid

C16H20BrFO2 — CID 65393710

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Cc2cc(Br)ccc2F)(C(=O)O)CC1
InChIInChI=1S/C16H20BrFO2/c1-2-11-5-7-16(8-6-11,15(19)20)10-12-9-13(17)3-4-14(12)18/h3-4,9,11H,2,5-8,10H2,1H3,(H,19,20)
InChIKeyMSTPVVFZUPSVDU-UHFFFAOYSA-N
MW343.24 g/mol
LogP4.80
Rot. Bonds4

About 1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid

1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 65393710) has the molecular formula C16H20BrFO2 and a molecular weight of 343.24 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID65393710
Molecular FormulaC16H20BrFO2
Molecular Weight343.24 g/mol
Exact Mass342.06
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Cc2cc(Br)ccc2F)(C(=O)O)CC1
InChIInChI=1S/C16H20BrFO2/c1-2-11-5-7-16(8-6-11,15(19)20)10-12-9-13(17)3-4-14(12)18/h3-4,9,11H,2,5-8,10H2,1H3,(H,19,20)
InChIKeyMSTPVVFZUPSVDU-UHFFFAOYSA-N
XLogP4.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 66023748
1-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65424139
1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65400296
4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 55178564
1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65394534
1-[(4-bromophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65393284
1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol
CID 65151856
3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid
CID 116930153
4-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid
CID 102879847
1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65425496
2-(5-bromo-2-fluorophenyl)-1-(4-ethylcyclohexyl)ethanone
CID 65393093
1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 107889008

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid (CID 65393710) is 1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(Cc2cc(Br)ccc2F)(C(=O)O)CC1.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is MSTPVVFZUPSVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFO2/c1-2-11-5-7-16(8-6-11,15(19)20)10-12-9-13(17)3-4-14(12)18/h3-4,9,11H,2,5-8,10H2,1H3,(H,19,20).
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 343.24 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65393710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).