(1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)propan-2-ol

C9H10F3NO — CID 131118070

IUPAC(1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)propan-2-ol
SMILESC[C@@H](O)[C@@H](N)c1cc(F)c(F)cc1F
InChIInChI=1S/C9H10F3NO/c1-4(14)9(13)5-2-7(11)8(12)3-6(5)10/h2-4,9,14H,13H2,1H3/t4-,9-/m1/s1
InChIKeySEODHBUZCHCMQO-ALFREKQPSA-N
MW205.18 g/mol
LogP1.48
Rot. Bonds2

About (1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)propan-2-ol

(1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)propan-2-ol (PubChem CID 131118070) has the molecular formula C9H10F3NO and a molecular weight of 205.18 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)propan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)propan-2-ol
PubChem CID131118070
Molecular FormulaC9H10F3NO
Molecular Weight205.18 g/mol
Exact Mass205.07
IUPAC Name(1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)propan-2-ol
SMILESC[C@@H](O)[C@@H](N)c1cc(F)c(F)cc1F
InChIInChI=1S/C9H10F3NO/c1-4(14)9(13)5-2-7(11)8(12)3-6(5)10/h2-4,9,14H,13H2,1H3/t4-,9-/m1/s1
InChIKeySEODHBUZCHCMQO-ALFREKQPSA-N
XLogP1.48
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 51.48
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-(2,4,5-trifluorophenyl)propan-2-ol
CID 130641514
2-[(1R,2R)-1-amino-2-hydroxypropyl]-4,5-difluorophenol
CID 131057025
(1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trifluorophenyl)butan-2-ol
CID 171161596
(1R,2R)-1-amino-1-(2,5-difluorophenyl)propan-2-ol
CID 130697354
4-[(1R,2S)-1-amino-2-hydroxypropyl]-3-fluorophenol
CID 55270468
(1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)propan-2-ol;hydrochloride
CID 171261661
(1S,2R)-1-amino-1-(4-chloro-2-fluorophenyl)propan-2-ol;hydrochloride
CID 171161283
(1R,2S)-1-amino-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol
CID 131565436
(1R,2S)-1-amino-1-(2,6-dichloro-5-fluoro-3-pyridinyl)propan-2-ol
CID 131190586
(1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)pentan-2-ol;hydrochloride
CID 171161591
1-amino-1-(2-chloro-5-fluoro-4-methylphenyl)propan-2-ol
CID 116859639
(1R,2S)-1-amino-1-(2,4,5-trifluorophenyl)pentan-2-ol;hydrochloride
CID 171160160

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)propan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)propan-2-ol (CID 131118070) is (1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)propan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)propan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)propan-2-ol is C[C@@H](O)[C@@H](N)c1cc(F)c(F)cc1F.
What is the InChIKey of (1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)propan-2-ol?
The InChIKey is SEODHBUZCHCMQO-ALFREKQPSA-N. The full InChI is InChI=1S/C9H10F3NO/c1-4(14)9(13)5-2-7(11)8(12)3-6(5)10/h2-4,9,14H,13H2,1H3/t4-,9-/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)propan-2-ol?
(1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)propan-2-ol has a molecular weight of 205.18 g/mol, XLogP of 1.48, 2 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-(2,4,5-trifluorophenyl)propan-2-ol is sourced from PubChem (CID 131118070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).