(1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-phenylpropan-2-ol

C15H14Cl2FNO — CID 171271557

IUPAC(1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-phenylpropan-2-ol
SMILESN[C@@H](c1c(Cl)ccc(Cl)c1F)[C@H](O)Cc1ccccc1
InChIInChI=1S/C15H14Cl2FNO/c16-10-6-7-11(17)14(18)13(10)15(19)12(20)8-9-4-2-1-3-5-9/h1-7,12,15,20H,8,19H2/t12-,15-/m1/s1
InChIKeyBHMUDQCUJVHKPK-IUODEOHRSA-N
MW314.19 g/mol
LogP3.74
Rot. Bonds4

About (1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-phenylpropan-2-ol

(1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-phenylpropan-2-ol (PubChem CID 171271557) has the molecular formula C15H14Cl2FNO and a molecular weight of 314.19 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-phenylpropan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-phenylpropan-2-ol
PubChem CID171271557
Molecular FormulaC15H14Cl2FNO
Molecular Weight314.19 g/mol
Exact Mass313.04
IUPAC Name(1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-phenylpropan-2-ol
SMILESN[C@@H](c1c(Cl)ccc(Cl)c1F)[C@H](O)Cc1ccccc1
InChIInChI=1S/C15H14Cl2FNO/c16-10-6-7-11(17)14(18)13(10)15(19)12(20)8-9-4-2-1-3-5-9/h1-7,12,15,20H,8,19H2/t12-,15-/m1/s1
InChIKeyBHMUDQCUJVHKPK-IUODEOHRSA-N
XLogP3.74
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-1-amino-1-(3-chloro-2-fluorophenyl)-3-phenylpropan-2-ol
CID 171263945
(1S,2R)-1-amino-3-phenyl-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol
CID 171269901
(1R,2S)-1-amino-3-phenyl-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol;hydrochloride
CID 171264227
(1R,2S)-1-amino-1-(4-chloro-3-fluorophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171264003
(1R,2S)-1-amino-1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-ol
CID 171262225
(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171268166
(1S,2R)-1-amino-1-(2,3-dichlorophenyl)-3-phenylpropan-2-ol
CID 171268024
(1S)-1-(3,6-dichloro-2-fluorophenyl)-2,2-difluoroethanamine
CID 130707442
(1R,2S)-1-amino-1-(3,5-difluorophenyl)-3-phenylpropan-2-ol
CID 171262338
(1R,2S)-1-amino-1-(3,5-dichlorophenyl)-3-phenylpropan-2-ol
CID 171261805
(1R,2S)-1-amino-1-(2,6-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171261422
(1R,2S)-1-amino-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol
CID 171263389

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-phenylpropan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-phenylpropan-2-ol (CID 171271557) is (1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-phenylpropan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-phenylpropan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-phenylpropan-2-ol is N[C@@H](c1c(Cl)ccc(Cl)c1F)[C@H](O)Cc1ccccc1.
What is the InChIKey of (1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-phenylpropan-2-ol?
The InChIKey is BHMUDQCUJVHKPK-IUODEOHRSA-N. The full InChI is InChI=1S/C15H14Cl2FNO/c16-10-6-7-11(17)14(18)13(10)15(19)12(20)8-9-4-2-1-3-5-9/h1-7,12,15,20H,8,19H2/t12-,15-/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-phenylpropan-2-ol?
(1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-phenylpropan-2-ol has a molecular weight of 314.19 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-phenylpropan-2-ol is sourced from PubChem (CID 171271557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).