(1S,2R)-1-amino-1-(2-chloro-6-fluorophenyl)pentan-2-ol

C11H15ClFNO — CID 171161505

IUPAC(1S,2R)-1-amino-1-(2-chloro-6-fluorophenyl)pentan-2-ol
SMILESCCC[C@@H](O)[C@@H](N)c1c(F)cccc1Cl
InChIInChI=1S/C11H15ClFNO/c1-2-4-9(15)11(14)10-7(12)5-3-6-8(10)13/h3,5-6,9,11,15H,2,4,14H2,1H3/t9-,11-/m1/s1
InChIKeyKDJCLTVDWJZVRZ-MWLCHTKSSA-N
MW231.70 g/mol
LogP2.64
Rot. Bonds4

About (1S,2R)-1-amino-1-(2-chloro-6-fluorophenyl)pentan-2-ol

(1S,2R)-1-amino-1-(2-chloro-6-fluorophenyl)pentan-2-ol (PubChem CID 171161505) has the molecular formula C11H15ClFNO and a molecular weight of 231.70 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2-chloro-6-fluorophenyl)pentan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2-chloro-6-fluorophenyl)pentan-2-ol
PubChem CID171161505
Molecular FormulaC11H15ClFNO
Molecular Weight231.70 g/mol
Exact Mass231.08
IUPAC Name(1S,2R)-1-amino-1-(2-chloro-6-fluorophenyl)pentan-2-ol
SMILESCCC[C@@H](O)[C@@H](N)c1c(F)cccc1Cl
InChIInChI=1S/C11H15ClFNO/c1-2-4-9(15)11(14)10-7(12)5-3-6-8(10)13/h3,5-6,9,11,15H,2,4,14H2,1H3/t9-,11-/m1/s1
InChIKeyKDJCLTVDWJZVRZ-MWLCHTKSSA-N
XLogP2.64
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)propan-2-ol;hydrochloride
CID 171160070
(1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol
CID 171270454
(1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol;hydrochloride
CID 171270455
(1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)-3,3-dimethylbutan-2-ol
CID 131299540
(1S,2R)-1-amino-1-(5-chloro-2-fluorophenyl)pentan-2-ol;hydrochloride
CID 171267367
(1R,2S)-1-amino-1-(4-bromo-2,6-difluorophenyl)pentan-2-ol
CID 171263004
(1R,2S)-1-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171262192
2-[(1R,2S)-1-amino-2-hydroxypentyl]-6-fluorophenol;hydrochloride
CID 171260986
2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile
CID 79412323
(1R,2S)-1-amino-1-(3-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride
CID 171263824
2-amino-N-[1-(2-chloro-6-fluorophenyl)ethyl]pentanamide
CID 119343650
1-(2-chloro-6-fluorophenyl)ethanamine
CID 53394777

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2-chloro-6-fluorophenyl)pentan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2-chloro-6-fluorophenyl)pentan-2-ol (CID 171161505) is (1S,2R)-1-amino-1-(2-chloro-6-fluorophenyl)pentan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2-chloro-6-fluorophenyl)pentan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2-chloro-6-fluorophenyl)pentan-2-ol is CCC[C@@H](O)[C@@H](N)c1c(F)cccc1Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(2-chloro-6-fluorophenyl)pentan-2-ol?
The InChIKey is KDJCLTVDWJZVRZ-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H15ClFNO/c1-2-4-9(15)11(14)10-7(12)5-3-6-8(10)13/h3,5-6,9,11,15H,2,4,14H2,1H3/t9-,11-/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(2-chloro-6-fluorophenyl)pentan-2-ol?
(1S,2R)-1-amino-1-(2-chloro-6-fluorophenyl)pentan-2-ol has a molecular weight of 231.70 g/mol, XLogP of 2.64, 4 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-chloro-6-fluorophenyl)pentan-2-ol is sourced from PubChem (CID 171161505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).