4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,6-diiodophenol;hydrochloride

C10H11ClF3I2NO — CID 171235469

IUPAC4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,6-diiodophenol;hydrochloride
SMILESCl.N[C@@H](CCC(F)(F)F)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C10H10F3I2NO.ClH/c11-10(12,13)2-1-8(16)5-3-6(14)9(17)7(15)4-5;/h3-4,8,17H,1-2,16H2;1H/t8-;/m0./s1
InChIKeyFMTSYAZISUSINJ-QRPNPIFTSA-N
MW507.46 g/mol
LogP4.37
Rot. Bonds3

About 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,6-diiodophenol;hydrochloride

4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,6-diiodophenol;hydrochloride (PubChem CID 171235469) has the molecular formula C10H11ClF3I2NO and a molecular weight of 507.46 g/mol. Its IUPAC name is 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,6-diiodophenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,6-diiodophenol;hydrochloride
PubChem CID171235469
Molecular FormulaC10H11ClF3I2NO
Molecular Weight507.46 g/mol
Exact Mass506.86
IUPAC Name4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,6-diiodophenol;hydrochloride
SMILESCl.N[C@@H](CCC(F)(F)F)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C10H10F3I2NO.ClH/c11-10(12,13)2-1-8(16)5-3-6(14)9(17)7(15)4-5;/h3-4,8,17H,1-2,16H2;1H/t8-;/m0./s1
InChIKeyFMTSYAZISUSINJ-QRPNPIFTSA-N
XLogP4.37
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(1R)-1-amino-4,4,4-trifluorobutyl]benzene-1,3-diol;hydrochloride
CID 171199900
4-[(1S)-1-amino-2-fluoroethyl]-2,6-diiodophenol;hydrochloride
CID 171215816
4-[(1S)-1-aminobutyl]-2,6-diiodophenol
CID 130705727
4-[(1R)-1,5-diaminopentyl]-2,6-diiodophenol;hydrochloride
CID 171215822
4-[(1R)-1,4-diaminobutyl]-2,6-diiodophenol
CID 171215819
4-[(1S)-1,5-diaminopentyl]-2,6-diiodophenol
CID 171235454
(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171224083
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 171218098
2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171167835
4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-diiodophenol;hydrochloride
CID 171244914
1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-amine
CID 105024260
(1R)-1-(3,4-dimethylphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171200486

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,6-diiodophenol;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,6-diiodophenol;hydrochloride (CID 171235469) is 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,6-diiodophenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,6-diiodophenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,6-diiodophenol;hydrochloride is Cl.N[C@@H](CCC(F)(F)F)c1cc(I)c(O)c(I)c1.
What is the InChIKey of 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,6-diiodophenol;hydrochloride?
The InChIKey is FMTSYAZISUSINJ-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H10F3I2NO.ClH/c11-10(12,13)2-1-8(16)5-3-6(14)9(17)7(15)4-5;/h3-4,8,17H,1-2,16H2;1H/t8-;/m0./s1.
What are the key properties of 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,6-diiodophenol;hydrochloride?
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,6-diiodophenol;hydrochloride has a molecular weight of 507.46 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,6-diiodophenol;hydrochloride is sourced from PubChem (CID 171235469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).