4-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol

C12H16F3NO3 — CID 171221953

IUPAC4-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)cc(OC)c1[C@@H](N)CCC(F)(F)F
InChIInChI=1S/C12H16F3NO3/c1-18-9-5-7(17)6-10(19-2)11(9)8(16)3-4-12(13,14)15/h5-6,8,17H,3-4,16H2,1-2H3/t8-/m0/s1
InChIKeyUFSNBLOPJXNKFQ-QMMMGPOBSA-N
MW279.26 g/mol
LogP2.75
Rot. Bonds5

About 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol

4-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol (PubChem CID 171221953) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol.

Molecular Properties

Compound Name4-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
PubChem CID171221953
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name4-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)cc(OC)c1[C@@H](N)CCC(F)(F)F
InChIInChI=1S/C12H16F3NO3/c1-18-9-5-7(17)6-10(19-2)11(9)8(16)3-4-12(13,14)15/h5-6,8,17H,3-4,16H2,1-2H3/t8-/m0/s1
InChIKeyUFSNBLOPJXNKFQ-QMMMGPOBSA-N
XLogP2.75
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
CID 171202401
2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
CID 171226671
4-[(1R)-1-amino-3-fluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171202404
4-[(1S)-1-amino-2-fluoroethyl]-3,5-dimethoxyphenol
CID 171202373
(1R)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171201179
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethylphenol;hydrochloride
CID 171198715
(1R)-4,4,4-trifluoro-1-(2-methoxynaphthalen-1-yl)butan-1-amine
CID 171212939
(1R)-4,4,4-trifluoro-1-(2,4,5-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171199538
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,3-dibromo-6-methoxyphenol
CID 171235129
4-[(1S)-1-amino-3-methylbut-3-enyl]-3,5-dimethoxyphenol;hydrochloride
CID 171221972
4-[(1R,2S)-1-amino-2-hydroxypentyl]-3,5-dimethoxyphenol
CID 171263078
2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol
CID 171200659

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol?
The IUPAC name of 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol (CID 171221953) is 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol.
What is the SMILES notation for 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol?
The canonical SMILES for 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol is COc1cc(O)cc(OC)c1[C@@H](N)CCC(F)(F)F.
What is the InChIKey of 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol?
The InChIKey is UFSNBLOPJXNKFQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-18-9-5-7(17)6-10(19-2)11(9)8(16)3-4-12(13,14)15/h5-6,8,17H,3-4,16H2,1-2H3/t8-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol?
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol has a molecular weight of 279.26 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol is sourced from PubChem (CID 171221953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).