4-[(2-chloro-4-iodoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid

C14H17ClINO3 — CID 107607106

IUPAC4-[(2-chloro-4-iodoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNc2ccc(I)cc2Cl)CC1
InChIInChI=1S/C14H17ClINO3/c15-11-7-10(16)1-2-12(11)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)
InChIKeyJICWUIUGSHPFQD-UHFFFAOYSA-N
MW409.65 g/mol
LogP3.36
Rot. Bonds4

About 4-[(2-chloro-4-iodoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[(2-chloro-4-iodoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 107607106) has the molecular formula C14H17ClINO3 and a molecular weight of 409.65 g/mol. Its IUPAC name is 4-[(2-chloro-4-iodoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-4-iodoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID107607106
Molecular FormulaC14H17ClINO3
Molecular Weight409.65 g/mol
Exact Mass408.99
IUPAC Name4-[(2-chloro-4-iodoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNc2ccc(I)cc2Cl)CC1
InChIInChI=1S/C14H17ClINO3/c15-11-7-10(16)1-2-12(11)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)
InChIKeyJICWUIUGSHPFQD-UHFFFAOYSA-N
XLogP3.36
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.65
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-iodoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-chloro-4-iodoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 107607106) is 4-[(2-chloro-4-iodoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-4-iodoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-4-iodoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(CNc2ccc(I)cc2Cl)CC1.
What is the InChIKey of 4-[(2-chloro-4-iodoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is JICWUIUGSHPFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClINO3/c15-11-7-10(16)1-2-12(11)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-chloro-4-iodoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[(2-chloro-4-iodoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 409.65 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-iodoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 107607106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).