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

C16H20BrFO2 — CID 81021387

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(Cc2ccc(Br)cc2F)C1
InChIInChI=1S/C16H20BrFO2/c1-2-10-3-6-14(16(19)20)12(7-10)8-11-4-5-13(17)9-15(11)18/h4-5,9-10,12,14H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyBOEIDALBUFRVTL-UHFFFAOYSA-N
MW343.24 g/mol
LogP4.66
Rot. Bonds4

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

2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 81021387) has the molecular formula C16H20BrFO2 and a molecular weight of 343.24 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID81021387
Molecular FormulaC16H20BrFO2
Molecular Weight343.24 g/mol
Exact Mass342.06
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(Cc2ccc(Br)cc2F)C1
InChIInChI=1S/C16H20BrFO2/c1-2-10-3-6-14(16(19)20)12(7-10)8-11-4-5-13(17)9-15(11)18/h4-5,9-10,12,14H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyBOEIDALBUFRVTL-UHFFFAOYSA-N
XLogP4.66
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 ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81021177
2-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 81020480
2-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 114935138
2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexan-1-one
CID 55185959
2-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 102568503
2-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81013566
2-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116927077
2-[(4-bromothiophen-2-yl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 81021307
2-[(4-bromo-2-nitrophenyl)methyl]-4-ethylcyclohexan-1-ol
CID 114382415
4-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carboxylic acid
CID 116927260
2-[(4-chloro-2-fluorophenyl)methyl]cyclopentane-1-carboxylic acid
CID 114862572
(4-bromo-2-fluorophenyl)-(4-ethylcyclohexyl)methanone
CID 114905882

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid (CID 81021387) is 2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(Cc2ccc(Br)cc2F)C1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is BOEIDALBUFRVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFO2/c1-2-10-3-6-14(16(19)20)12(7-10)8-11-4-5-13(17)9-15(11)18/h4-5,9-10,12,14H,2-3,6-8H2,1H3,(H,19,20).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 343.24 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81021387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).