4-[(2,5-dibromoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid

C14H17Br2NO3 — CID 106499273

IUPAC4-[(2,5-dibromoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNc2cc(Br)ccc2Br)CC1
InChIInChI=1S/C14H17Br2NO3/c15-10-1-2-11(16)12(7-10)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)
InChIKeyJRMFBKKCSVZBRB-UHFFFAOYSA-N
MW407.10 g/mol
LogP3.63
Rot. Bonds4

About 4-[(2,5-dibromoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[(2,5-dibromoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106499273) has the molecular formula C14H17Br2NO3 and a molecular weight of 407.10 g/mol. Its IUPAC name is 4-[(2,5-dibromoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dibromoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106499273
Molecular FormulaC14H17Br2NO3
Molecular Weight407.10 g/mol
Exact Mass404.96
IUPAC Name4-[(2,5-dibromoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNc2cc(Br)ccc2Br)CC1
InChIInChI=1S/C14H17Br2NO3/c15-10-1-2-11(16)12(7-10)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)
InChIKeyJRMFBKKCSVZBRB-UHFFFAOYSA-N
XLogP3.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.10
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-bromo-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499151
4-[(3-bromo-4-fluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499815
4-[(2,5-dimethylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499023
4-[(2-chloro-4-iodoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 107607106
4-[(2-cyanoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499005
4-[(2,5-difluoro-4-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499906
4-[(3,5-difluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499058
4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499581
3-[(2,5-dibromophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550238
4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid
CID 106499024
1-[(2-bromo-5-chloroanilino)methyl]cyclohexan-1-ol
CID 81280448
4-[(2-bromo-5-fluorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106497752

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dibromoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2,5-dibromoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106499273) is 4-[(2,5-dibromoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dibromoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2,5-dibromoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(CNc2cc(Br)ccc2Br)CC1.
What is the InChIKey of 4-[(2,5-dibromoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is JRMFBKKCSVZBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO3/c15-10-1-2-11(16)12(7-10)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-[(2,5-dibromoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[(2,5-dibromoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 407.10 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dibromoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).