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

C11H14Cl2FNO — CID 131255211

IUPAC(1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-2-ol
SMILESCC(C)[C@@H](O)[C@@H](N)c1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C11H14Cl2FNO/c1-5(2)11(16)10(15)8-6(12)3-4-7(13)9(8)14/h3-5,10-11,16H,15H2,1-2H3/t10-,11+/m0/s1
InChIKeyRVADYOYNOCTLJS-WDEREUQCSA-N
MW266.14 g/mol
LogP3.15
Rot. Bonds3

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

(1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-2-ol (PubChem CID 131255211) has the molecular formula C11H14Cl2FNO and a molecular weight of 266.14 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-2-ol
PubChem CID131255211
Molecular FormulaC11H14Cl2FNO
Molecular Weight266.14 g/mol
Exact Mass265.04
IUPAC Name(1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-2-ol
SMILESCC(C)[C@@H](O)[C@@H](N)c1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C11H14Cl2FNO/c1-5(2)11(16)10(15)8-6(12)3-4-7(13)9(8)14/h3-5,10-11,16H,15H2,1-2H3/t10-,11+/m0/s1
InChIKeyRVADYOYNOCTLJS-WDEREUQCSA-N
XLogP3.15
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 53.15
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-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-2-ol
CID 131407763
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263928
(1S)-1-(3,6-dichloro-2-fluorophenyl)-2,2-difluoroethanamine
CID 130707442
(2R,3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol
CID 171265878
2-amino-1-(3-chloro-2,6-difluorophenyl)propan-1-ol
CID 84687203
(1R,2S)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol
CID 131371288
(1S,2R)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol;hydrochloride
CID 171269988
(1S,2R)-1-amino-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol
CID 131531644
(1R)-1-(3-chloro-2,6-difluorophenyl)ethanamine
CID 130707834
(1R,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol
CID 171160035
(1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-phenylpropan-2-ol
CID 171271557
(1S,2R)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171269558

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-2-ol (CID 131255211) is (1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-2-ol is CC(C)[C@@H](O)[C@@H](N)c1c(Cl)ccc(Cl)c1F.
What is the InChIKey of (1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-2-ol?
The InChIKey is RVADYOYNOCTLJS-WDEREUQCSA-N. The full InChI is InChI=1S/C11H14Cl2FNO/c1-5(2)11(16)10(15)8-6(12)3-4-7(13)9(8)14/h3-5,10-11,16H,15H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-2-ol?
(1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-2-ol has a molecular weight of 266.14 g/mol, XLogP of 3.15, 3 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-methylbutan-2-ol is sourced from PubChem (CID 131255211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).