(1R,2S)-1-amino-1-(3-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride

C12H17Cl2F2NO — CID 171263824

IUPAC(1R,2S)-1-amino-1-(3-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride
SMILESCCCC[C@H](O)[C@H](N)c1c(F)ccc(Cl)c1F.Cl
InChIInChI=1S/C12H16ClF2NO.ClH/c1-2-3-4-9(17)12(16)10-8(14)6-5-7(13)11(10)15;/h5-6,9,12,17H,2-4,16H2,1H3;1H/t9-,12-;/m0./s1
InChIKeyYVIQLOWXOZRHDL-CSDGMEMJSA-N
MW300.18 g/mol
LogP3.59
Rot. Bonds5

About (1R,2S)-1-amino-1-(3-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride

(1R,2S)-1-amino-1-(3-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride (PubChem CID 171263824) has the molecular formula C12H17Cl2F2NO and a molecular weight of 300.18 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(3-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(3-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride
PubChem CID171263824
Molecular FormulaC12H17Cl2F2NO
Molecular Weight300.18 g/mol
Exact Mass299.07
IUPAC Name(1R,2S)-1-amino-1-(3-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride
SMILESCCCC[C@H](O)[C@H](N)c1c(F)ccc(Cl)c1F.Cl
InChIInChI=1S/C12H16ClF2NO.ClH/c1-2-3-4-9(17)12(16)10-8(14)6-5-7(13)11(10)15;/h5-6,9,12,17H,2-4,16H2,1H3;1H/t9-,12-;/m0./s1
InChIKeyYVIQLOWXOZRHDL-CSDGMEMJSA-N
XLogP3.59
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 53.59
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,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol;hydrochloride
CID 171268162
(1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol
CID 171262488
(1R,2S)-1-amino-1-(4-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride
CID 171264386
2-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dichlorophenol;hydrochloride
CID 171265912
(1S,2R)-1-amino-1-(2-chloro-6-fluorophenyl)pentan-2-ol
CID 171161505
2-amino-1-(3-chloro-2,6-difluorophenyl)propan-1-ol
CID 84687203
(1R)-1-(3-chloro-2,6-difluorophenyl)propan-1-amine
CID 130713439
(1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol
CID 171265859
(1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol;hydrochloride
CID 171270455
(1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264116
(1R,2S)-1-amino-1-(2-fluoro-5-iodophenyl)hexan-2-ol;hydrochloride
CID 171266085
2-[(1R,2S)-1-amino-2-hydroxyhexyl]-6-fluorophenol
CID 171260987

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(3-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(3-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride (CID 171263824) is (1R,2S)-1-amino-1-(3-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(3-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(3-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride is CCCC[C@H](O)[C@H](N)c1c(F)ccc(Cl)c1F.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-(3-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride?
The InChIKey is YVIQLOWXOZRHDL-CSDGMEMJSA-N. The full InChI is InChI=1S/C12H16ClF2NO.ClH/c1-2-3-4-9(17)12(16)10-8(14)6-5-7(13)11(10)15;/h5-6,9,12,17H,2-4,16H2,1H3;1H/t9-,12-;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-(3-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(3-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride has a molecular weight of 300.18 g/mol, XLogP of 3.59, 5 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-(3-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride is sourced from PubChem (CID 171263824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).