4-[(3-bromo-4-fluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid

C14H17BrFNO3 — CID 106499815

IUPAC4-[(3-bromo-4-fluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C14H17BrFNO3/c15-11-7-10(1-2-12(11)16)17-8-14(20)5-3-9(4-6-14)13(18)19/h1-2,7,9,17,20H,3-6,8H2,(H,18,19)
InChIKeyGXIIDDQBUZICSL-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.01
Rot. Bonds4

About 4-[(3-bromo-4-fluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[(3-bromo-4-fluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106499815) has the molecular formula C14H17BrFNO3 and a molecular weight of 346.20 g/mol. Its IUPAC name is 4-[(3-bromo-4-fluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromo-4-fluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106499815
Molecular FormulaC14H17BrFNO3
Molecular Weight346.20 g/mol
Exact Mass345.04
IUPAC Name4-[(3-bromo-4-fluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C14H17BrFNO3/c15-11-7-10(1-2-12(11)16)17-8-14(20)5-3-9(4-6-14)13(18)19/h1-2,7,9,17,20H,3-6,8H2,(H,18,19)
InChIKeyGXIIDDQBUZICSL-UHFFFAOYSA-N
XLogP3.01
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3,5-difluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499058
4-[(2,5-dibromoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499273
4-[(3-bromo-4-fluoroanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 155060355
4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid
CID 106499024
4-[(2,5-difluoro-4-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499906
4-[(2-fluoro-6-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499820
4-[(5-bromo-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499151
4-[(2,5-dimethylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499023
3-bromo-4-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 107952526
4-[(2-bromo-4-chlorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106497181
3-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 104780167
4-[(2-bromo-5-fluorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106497752

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-fluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-bromo-4-fluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106499815) is 4-[(3-bromo-4-fluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-bromo-4-fluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-bromo-4-fluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(CNc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 4-[(3-bromo-4-fluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is GXIIDDQBUZICSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO3/c15-11-7-10(1-2-12(11)16)17-8-14(20)5-3-9(4-6-14)13(18)19/h1-2,7,9,17,20H,3-6,8H2,(H,18,19).
What are the key properties of 4-[(3-bromo-4-fluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[(3-bromo-4-fluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 346.20 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-fluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).