(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol

C16H13Cl2F4NO2 — CID 46892159

IUPAC(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
SMILESN[C@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C16H13Cl2F4NO2/c17-11-6-3-9(7-12(11)18)13(23)14(24)8-1-4-10(5-2-8)25-16(21,22)15(19)20/h1-7,13-15,24H,23H2/t13-,14+/m1/s1
InChIKeyIWZHNGFPIXYSJW-KGLIPLIRSA-N
MW398.18 g/mol
LogP4.96
Rot. Bonds6

About (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol

(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol (PubChem CID 46892159) has the molecular formula C16H13Cl2F4NO2 and a molecular weight of 398.18 g/mol. Its IUPAC name is (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
PubChem CID46892159
Molecular FormulaC16H13Cl2F4NO2
Molecular Weight398.18 g/mol
Exact Mass397.03
IUPAC Name(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
SMILESN[C@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C16H13Cl2F4NO2/c17-11-6-3-9(7-12(11)18)13(23)14(24)8-1-4-10(5-2-8)25-16(21,22)15(19)20/h1-7,13-15,24H,23H2/t13-,14+/m1/s1
InChIKeyIWZHNGFPIXYSJW-KGLIPLIRSA-N
XLogP4.96
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.18
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-(4-trimethylsilylphenyl)ethanol
CID 46892022
2-amino-1-[4-(cyclopropylmethoxy)phenyl]-2-(3,4-dichlorophenyl)ethanol
CID 75229002
(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 116628508
2-[[4-[(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-hydroxyethyl]phenoxy]methyl]-3-chloro-2-methylpropan-1-ol
CID 59446365
2-amino-2-phenyl-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 62718138
(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxolan-3-yloxy)phenyl]ethanol
CID 46892293
(2R)-2-amino-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
CID 66515285
(2S)-2-amino-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
CID 66515284
2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxan-4-ylmethoxy)phenyl]ethanol
CID 75228946
1-chloro-2-methyl-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 86066300
(1R)-2-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride
CID 171228229
methyl (2R)-2-amino-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate
CID 171228282

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol?
The IUPAC name of (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol (CID 46892159) is (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol.
What is the SMILES notation for (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol?
The canonical SMILES for (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol is N[C@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccc(OC(F)(F)C(F)F)cc1.
What is the InChIKey of (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol?
The InChIKey is IWZHNGFPIXYSJW-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H13Cl2F4NO2/c17-11-6-3-9(7-12(11)18)13(23)14(24)8-1-4-10(5-2-8)25-16(21,22)15(19)20/h1-7,13-15,24H,23H2/t13-,14+/m1/s1.
What are the key properties of (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol?
(1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol has a molecular weight of 398.18 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol is sourced from PubChem (CID 46892159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).