(1R,2S)-1-amino-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol

C9H9F4NO — CID 131565436

IUPAC(1R,2S)-1-amino-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol
SMILESC[C@H](O)[C@H](N)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C9H9F4NO/c1-3(15)9(14)6-7(12)4(10)2-5(11)8(6)13/h2-3,9,15H,14H2,1H3/t3-,9-/m0/s1
InChIKeyPYDUIKWCRCNIFJ-KTCWOMIQSA-N
MW223.17 g/mol
LogP1.62
Rot. Bonds2

About (1R,2S)-1-amino-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol

(1R,2S)-1-amino-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol (PubChem CID 131565436) has the molecular formula C9H9F4NO and a molecular weight of 223.17 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol
PubChem CID131565436
Molecular FormulaC9H9F4NO
Molecular Weight223.17 g/mol
Exact Mass223.06
IUPAC Name(1R,2S)-1-amino-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol
SMILESC[C@H](O)[C@H](N)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C9H9F4NO/c1-3(15)9(14)6-7(12)4(10)2-5(11)8(6)13/h2-3,9,15H,14H2,1H3/t3-,9-/m0/s1
InChIKeyPYDUIKWCRCNIFJ-KTCWOMIQSA-N
XLogP1.62
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.17
LogP ≤ 51.62
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

(1S)-1-amino-1-(4-bromo-2,6-difluorophenyl)propan-2-ol
CID 130722751
(1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)propan-2-ol
CID 131118070
(1R,2S)-1-amino-1-(2,4,5-trifluorophenyl)propan-2-ol
CID 130641514
(1S)-2-methyl-1-(2,3,5,6-tetrafluorophenyl)butan-1-amine;hydrochloride
CID 171230095
(1S,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)propan-2-ol
CID 130691397
(1S,2R)-1-amino-1-(4-bromo-2,6-difluorophenyl)propan-2-ol;hydrochloride
CID 171268660
(1R,2S)-1-amino-1-(3,5-difluoro-4-pyridinyl)propan-2-ol
CID 55272818
(1S)-1-amino-1-(3-bromo-2,6-difluorophenyl)propan-2-ol
CID 130612106
(1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)propan-2-ol;hydrochloride
CID 171160070
2-[(1S)-1-amino-2-hydroxypropyl]-3-fluorophenol
CID 130739566
(1S,2R)-1-amino-3-phenyl-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol
CID 171269901
(1R,2R)-1-amino-1-(2-bromo-6-fluorophenyl)propan-2-ol
CID 130636781

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol (CID 131565436) is (1R,2S)-1-amino-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol is C[C@H](O)[C@H](N)c1c(F)c(F)cc(F)c1F.
What is the InChIKey of (1R,2S)-1-amino-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol?
The InChIKey is PYDUIKWCRCNIFJ-KTCWOMIQSA-N. The full InChI is InChI=1S/C9H9F4NO/c1-3(15)9(14)6-7(12)4(10)2-5(11)8(6)13/h2-3,9,15H,14H2,1H3/t3-,9-/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol?
(1R,2S)-1-amino-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol has a molecular weight of 223.17 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol is sourced from PubChem (CID 131565436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).