2-[(1R)-1-amino-4,4,4-trifluorobutyl]-6-chlorophenol

C10H11ClF3NO — CID 171204748

IUPAC2-[(1R)-1-amino-4,4,4-trifluorobutyl]-6-chlorophenol
SMILESN[C@H](CCC(F)(F)F)c1cccc(Cl)c1O
InChIInChI=1S/C10H11ClF3NO/c11-7-3-1-2-6(9(7)16)8(15)4-5-10(12,13)14/h1-3,8,16H,4-5,15H2/t8-/m1/s1
InChIKeyVKAPZJQZTUFBIW-MRVPVSSYSA-N
MW253.65 g/mol
LogP3.39
Rot. Bonds3

About 2-[(1R)-1-amino-4,4,4-trifluorobutyl]-6-chlorophenol

2-[(1R)-1-amino-4,4,4-trifluorobutyl]-6-chlorophenol (PubChem CID 171204748) has the molecular formula C10H11ClF3NO and a molecular weight of 253.65 g/mol. Its IUPAC name is 2-[(1R)-1-amino-4,4,4-trifluorobutyl]-6-chlorophenol.

Molecular Properties

Compound Name2-[(1R)-1-amino-4,4,4-trifluorobutyl]-6-chlorophenol
PubChem CID171204748
Molecular FormulaC10H11ClF3NO
Molecular Weight253.65 g/mol
Exact Mass253.05
IUPAC Name2-[(1R)-1-amino-4,4,4-trifluorobutyl]-6-chlorophenol
SMILESN[C@H](CCC(F)(F)F)c1cccc(Cl)c1O
InChIInChI=1S/C10H11ClF3NO/c11-7-3-1-2-6(9(7)16)8(15)4-5-10(12,13)14/h1-3,8,16H,4-5,15H2/t8-/m1/s1
InChIKeyVKAPZJQZTUFBIW-MRVPVSSYSA-N
XLogP3.39
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-amino-3-fluoropropyl]-6-chlorophenol
CID 131335401
(1S)-1-(3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171228901
(1S)-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171224120
(1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171231678
2-[(1S)-1-aminohexyl]-6-chlorophenol
CID 171224317
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-chlorophenol;hydrochloride
CID 171241275
2-(1-amino-2-methoxyethyl)-6-chlorophenol
CID 130061439
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-chlorophenol;hydrochloride
CID 171312352
(1R)-1-(2,3-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171204140
(1S)-1-(3-chlorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171219105
2-[(1R)-1-amino-2-cyclopropylethyl]-6-chlorophenol;hydrochloride
CID 171204746
(1S)-4,4,4-trifluoro-1-(2-fluorophenyl)butan-1-amine;hydrochloride
CID 171218619

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-4,4,4-trifluorobutyl]-6-chlorophenol?
The IUPAC name of 2-[(1R)-1-amino-4,4,4-trifluorobutyl]-6-chlorophenol (CID 171204748) is 2-[(1R)-1-amino-4,4,4-trifluorobutyl]-6-chlorophenol.
What is the SMILES notation for 2-[(1R)-1-amino-4,4,4-trifluorobutyl]-6-chlorophenol?
The canonical SMILES for 2-[(1R)-1-amino-4,4,4-trifluorobutyl]-6-chlorophenol is N[C@H](CCC(F)(F)F)c1cccc(Cl)c1O.
What is the InChIKey of 2-[(1R)-1-amino-4,4,4-trifluorobutyl]-6-chlorophenol?
The InChIKey is VKAPZJQZTUFBIW-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H11ClF3NO/c11-7-3-1-2-6(9(7)16)8(15)4-5-10(12,13)14/h1-3,8,16H,4-5,15H2/t8-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-4,4,4-trifluorobutyl]-6-chlorophenol?
2-[(1R)-1-amino-4,4,4-trifluorobutyl]-6-chlorophenol has a molecular weight of 253.65 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-4,4,4-trifluorobutyl]-6-chlorophenol is sourced from PubChem (CID 171204748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).