1-[(2-amino-5-fluoro-4-iodoanilino)methyl]-4,4-dimethylcyclohexan-1-ol

C15H22FIN2O — CID 66101709

IUPAC1-[(2-amino-5-fluoro-4-iodoanilino)methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCC1(C)CCC(O)(CNc2cc(F)c(I)cc2N)CC1
InChIInChI=1S/C15H22FIN2O/c1-14(2)3-5-15(20,6-4-14)9-19-13-7-10(16)11(17)8-12(13)18/h7-8,19-20H,3-6,9,18H2,1-2H3
InChIKeyILJWHPDDEFXJFG-UHFFFAOYSA-N
MW392.26 g/mol
LogP3.76
Rot. Bonds3

About 1-[(2-amino-5-fluoro-4-iodoanilino)methyl]-4,4-dimethylcyclohexan-1-ol

1-[(2-amino-5-fluoro-4-iodoanilino)methyl]-4,4-dimethylcyclohexan-1-ol (PubChem CID 66101709) has the molecular formula C15H22FIN2O and a molecular weight of 392.26 g/mol. Its IUPAC name is 1-[(2-amino-5-fluoro-4-iodoanilino)methyl]-4,4-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(2-amino-5-fluoro-4-iodoanilino)methyl]-4,4-dimethylcyclohexan-1-ol
PubChem CID66101709
Molecular FormulaC15H22FIN2O
Molecular Weight392.26 g/mol
Exact Mass392.08
IUPAC Name1-[(2-amino-5-fluoro-4-iodoanilino)methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCC1(C)CCC(O)(CNc2cc(F)c(I)cc2N)CC1
InChIInChI=1S/C15H22FIN2O/c1-14(2)3-5-15(20,6-4-14)9-19-13-7-10(16)11(17)8-12(13)18/h7-8,19-20H,3-6,9,18H2,1-2H3
InChIKeyILJWHPDDEFXJFG-UHFFFAOYSA-N
XLogP3.76
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-5-fluoro-4-iodoanilino)methyl]-4,4-dimethylcyclohexan-1-ol?
The IUPAC name of 1-[(2-amino-5-fluoro-4-iodoanilino)methyl]-4,4-dimethylcyclohexan-1-ol (CID 66101709) is 1-[(2-amino-5-fluoro-4-iodoanilino)methyl]-4,4-dimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[(2-amino-5-fluoro-4-iodoanilino)methyl]-4,4-dimethylcyclohexan-1-ol?
The canonical SMILES for 1-[(2-amino-5-fluoro-4-iodoanilino)methyl]-4,4-dimethylcyclohexan-1-ol is CC1(C)CCC(O)(CNc2cc(F)c(I)cc2N)CC1.
What is the InChIKey of 1-[(2-amino-5-fluoro-4-iodoanilino)methyl]-4,4-dimethylcyclohexan-1-ol?
The InChIKey is ILJWHPDDEFXJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FIN2O/c1-14(2)3-5-15(20,6-4-14)9-19-13-7-10(16)11(17)8-12(13)18/h7-8,19-20H,3-6,9,18H2,1-2H3.
What are the key properties of 1-[(2-amino-5-fluoro-4-iodoanilino)methyl]-4,4-dimethylcyclohexan-1-ol?
1-[(2-amino-5-fluoro-4-iodoanilino)methyl]-4,4-dimethylcyclohexan-1-ol has a molecular weight of 392.26 g/mol, XLogP of 3.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-5-fluoro-4-iodoanilino)methyl]-4,4-dimethylcyclohexan-1-ol is sourced from PubChem (CID 66101709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).