5-[(1R)-1-amino-4,4,4-trifluorobutyl]benzene-1,3-diol;hydrochloride

C10H13ClF3NO2 — CID 171199900

IUPAC5-[(1R)-1-amino-4,4,4-trifluorobutyl]benzene-1,3-diol;hydrochloride
SMILESCl.N[C@H](CCC(F)(F)F)c1cc(O)cc(O)c1
InChIInChI=1S/C10H12F3NO2.ClH/c11-10(12,13)2-1-9(14)6-3-7(15)5-8(16)4-6;/h3-5,9,15-16H,1-2,14H2;1H/t9-;/m1./s1
InChIKeyLZTOEOLIVVCNDN-SBSPUUFOSA-N
MW271.67 g/mol
LogP2.86
Rot. Bonds3

About 5-[(1R)-1-amino-4,4,4-trifluorobutyl]benzene-1,3-diol;hydrochloride

5-[(1R)-1-amino-4,4,4-trifluorobutyl]benzene-1,3-diol;hydrochloride (PubChem CID 171199900) has the molecular formula C10H13ClF3NO2 and a molecular weight of 271.67 g/mol. Its IUPAC name is 5-[(1R)-1-amino-4,4,4-trifluorobutyl]benzene-1,3-diol;hydrochloride.

Molecular Properties

Compound Name5-[(1R)-1-amino-4,4,4-trifluorobutyl]benzene-1,3-diol;hydrochloride
PubChem CID171199900
Molecular FormulaC10H13ClF3NO2
Molecular Weight271.67 g/mol
Exact Mass271.06
IUPAC Name5-[(1R)-1-amino-4,4,4-trifluorobutyl]benzene-1,3-diol;hydrochloride
SMILESCl.N[C@H](CCC(F)(F)F)c1cc(O)cc(O)c1
InChIInChI=1S/C10H12F3NO2.ClH/c11-10(12,13)2-1-9(14)6-3-7(15)5-8(16)4-6;/h3-5,9,15-16H,1-2,14H2;1H/t9-;/m1./s1
InChIKeyLZTOEOLIVVCNDN-SBSPUUFOSA-N
XLogP2.86
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.67
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,6-diiodophenol;hydrochloride
CID 171235469
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethylphenol;hydrochloride
CID 171198715
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 171218098
5-[(1S)-1-aminobutyl]benzene-1,3-diol;hydrochloride
CID 171219418
(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171224083
5-[(1R)-1,5-diaminopentyl]benzene-1,3-diol;hydrochloride
CID 171199887
5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol
CID 171219413
1-(3,5-dichlorophenyl)-5,5,5-trifluoropentan-1-amine
CID 105024184
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
CID 171221953
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
CID 171202401
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 5-[(1R)-1-amino-4,4,4-trifluorobutyl]benzene-1,3-diol;hydrochloride?
The IUPAC name of 5-[(1R)-1-amino-4,4,4-trifluorobutyl]benzene-1,3-diol;hydrochloride (CID 171199900) is 5-[(1R)-1-amino-4,4,4-trifluorobutyl]benzene-1,3-diol;hydrochloride.
What is the SMILES notation for 5-[(1R)-1-amino-4,4,4-trifluorobutyl]benzene-1,3-diol;hydrochloride?
The canonical SMILES for 5-[(1R)-1-amino-4,4,4-trifluorobutyl]benzene-1,3-diol;hydrochloride is Cl.N[C@H](CCC(F)(F)F)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[(1R)-1-amino-4,4,4-trifluorobutyl]benzene-1,3-diol;hydrochloride?
The InChIKey is LZTOEOLIVVCNDN-SBSPUUFOSA-N. The full InChI is InChI=1S/C10H12F3NO2.ClH/c11-10(12,13)2-1-9(14)6-3-7(15)5-8(16)4-6;/h3-5,9,15-16H,1-2,14H2;1H/t9-;/m1./s1.
What are the key properties of 5-[(1R)-1-amino-4,4,4-trifluorobutyl]benzene-1,3-diol;hydrochloride?
5-[(1R)-1-amino-4,4,4-trifluorobutyl]benzene-1,3-diol;hydrochloride has a molecular weight of 271.67 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-amino-4,4,4-trifluorobutyl]benzene-1,3-diol;hydrochloride is sourced from PubChem (CID 171199900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).