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

C12H17ClF3NO — CID 171198715

IUPAC4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethylphenol;hydrochloride
SMILESCc1cc(O)cc(C)c1[C@H](N)CCC(F)(F)F.Cl
InChIInChI=1S/C12H16F3NO.ClH/c1-7-5-9(17)6-8(2)11(7)10(16)3-4-12(13,14)15;/h5-6,10,17H,3-4,16H2,1-2H3;1H/t10-;/m1./s1
InChIKeyASNRBVSVWSQHCW-HNCPQSOCSA-N
MW283.72 g/mol
LogP3.77
Rot. Bonds3

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

4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethylphenol;hydrochloride (PubChem CID 171198715) has the molecular formula C12H17ClF3NO and a molecular weight of 283.72 g/mol. Its IUPAC name is 4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethylphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethylphenol;hydrochloride
PubChem CID171198715
Molecular FormulaC12H17ClF3NO
Molecular Weight283.72 g/mol
Exact Mass283.10
IUPAC Name4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethylphenol;hydrochloride
SMILESCc1cc(O)cc(C)c1[C@H](N)CCC(F)(F)F.Cl
InChIInChI=1S/C12H16F3NO.ClH/c1-7-5-9(17)6-8(2)11(7)10(16)3-4-12(13,14)15;/h5-6,10,17H,3-4,16H2,1-2H3;1H/t10-;/m1./s1
InChIKeyASNRBVSVWSQHCW-HNCPQSOCSA-N
XLogP3.77
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5,5,5-trifluoro-1-(2,4,6-trimethylphenyl)pentan-1-amine
CID 105024104
4-[(1R)-1-aminopentyl]-3,5-dimethylphenol;hydrochloride
CID 171198708
4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride
CID 171218216
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
5-[(1R)-1-amino-4,4,4-trifluorobutyl]benzene-1,3-diol;hydrochloride
CID 171199900
4-[(1R)-1-amino-4-hydroxybutyl]-3,5-dimethylphenol
CID 171198736
4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol
CID 171198700
4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid
CID 84688291
2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
CID 171226671
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,6-diiodophenol;hydrochloride
CID 171235469
(1R)-1-(3,4-dimethylphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171200486

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethylphenol;hydrochloride?
The IUPAC name of 4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethylphenol;hydrochloride (CID 171198715) is 4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethylphenol;hydrochloride.
What is the SMILES notation for 4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethylphenol;hydrochloride?
The canonical SMILES for 4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethylphenol;hydrochloride is Cc1cc(O)cc(C)c1[C@H](N)CCC(F)(F)F.Cl.
What is the InChIKey of 4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethylphenol;hydrochloride?
The InChIKey is ASNRBVSVWSQHCW-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H16F3NO.ClH/c1-7-5-9(17)6-8(2)11(7)10(16)3-4-12(13,14)15;/h5-6,10,17H,3-4,16H2,1-2H3;1H/t10-;/m1./s1.
What are the key properties of 4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethylphenol;hydrochloride?
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethylphenol;hydrochloride has a molecular weight of 283.72 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethylphenol;hydrochloride is sourced from PubChem (CID 171198715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).