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

C9H10Cl2FNO — CID 130618254

IUPAC(1S,2R)-1-amino-1-(2,6-dichloro-3-fluorophenyl)propan-2-ol
SMILESC[C@@H](O)[C@@H](N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C9H10Cl2FNO/c1-4(14)9(13)7-5(10)2-3-6(12)8(7)11/h2-4,9,14H,13H2,1H3/t4-,9-/m1/s1
InChIKeyPHNSEFLLMXLALC-ALFREKQPSA-N
MW238.09 g/mol
LogP2.51
Rot. Bonds2

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

(1S,2R)-1-amino-1-(2,6-dichloro-3-fluorophenyl)propan-2-ol (PubChem CID 130618254) has the molecular formula C9H10Cl2FNO and a molecular weight of 238.09 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2,6-dichloro-3-fluorophenyl)propan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2,6-dichloro-3-fluorophenyl)propan-2-ol
PubChem CID130618254
Molecular FormulaC9H10Cl2FNO
Molecular Weight238.09 g/mol
Exact Mass237.01
IUPAC Name(1S,2R)-1-amino-1-(2,6-dichloro-3-fluorophenyl)propan-2-ol
SMILESC[C@@H](O)[C@@H](N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C9H10Cl2FNO/c1-4(14)9(13)7-5(10)2-3-6(12)8(7)11/h2-4,9,14H,13H2,1H3/t4-,9-/m1/s1
InChIKeyPHNSEFLLMXLALC-ALFREKQPSA-N
XLogP2.51
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 52.51
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-chloro-6-fluorophenyl)propan-2-ol;hydrochloride
CID 171160070
2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene
CID 54578784
(2,6-dichloro-3-fluorophenyl)-(methylamino)methanol
CID 134268841
2-amino-1-(3-chloro-2,6-difluorophenyl)propan-1-ol
CID 84687203
(1R,2R)-1-amino-1-(3-chloro-4-fluorophenyl)propan-2-ol
CID 130663904
(1S,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)propan-2-ol
CID 130691397
(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)propan-2-ol;hydrochloride
CID 171159952
(1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol
CID 171269644
1-(6-chloro-2,3-difluorophenyl)ethanamine
CID 130512093
1-amino-1-(2-chloro-6-methylphenyl)propan-2-ol
CID 55270715
(1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)propan-2-ol;hydrochloride
CID 171261661
(1R)-1-amino-1-(4-chlorophenyl)propan-2-ol
CID 130676173

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2,6-dichloro-3-fluorophenyl)propan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2,6-dichloro-3-fluorophenyl)propan-2-ol (CID 130618254) is (1S,2R)-1-amino-1-(2,6-dichloro-3-fluorophenyl)propan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2,6-dichloro-3-fluorophenyl)propan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2,6-dichloro-3-fluorophenyl)propan-2-ol is C[C@@H](O)[C@@H](N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(2,6-dichloro-3-fluorophenyl)propan-2-ol?
The InChIKey is PHNSEFLLMXLALC-ALFREKQPSA-N. The full InChI is InChI=1S/C9H10Cl2FNO/c1-4(14)9(13)7-5(10)2-3-6(12)8(7)11/h2-4,9,14H,13H2,1H3/t4-,9-/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(2,6-dichloro-3-fluorophenyl)propan-2-ol?
(1S,2R)-1-amino-1-(2,6-dichloro-3-fluorophenyl)propan-2-ol has a molecular weight of 238.09 g/mol, XLogP of 2.51, 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-(2,6-dichloro-3-fluorophenyl)propan-2-ol is sourced from PubChem (CID 130618254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).