(1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol

C10H13ClFNO — CID 131038068

IUPAC(1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol
SMILESCC[C@@H](O)[C@@H](N)c1ccc(F)cc1Cl
InChIInChI=1S/C10H13ClFNO/c1-2-9(14)10(13)7-4-3-6(12)5-8(7)11/h3-5,9-10,14H,2,13H2,1H3/t9-,10+/m1/s1
InChIKeyGNFBDPQRMCXILY-ZJUUUORDSA-N
MW217.67 g/mol
LogP2.25
Rot. Bonds3

About (1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol

(1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol (PubChem CID 131038068) has the molecular formula C10H13ClFNO and a molecular weight of 217.67 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol
PubChem CID131038068
Molecular FormulaC10H13ClFNO
Molecular Weight217.67 g/mol
Exact Mass217.07
IUPAC Name(1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol
SMILESCC[C@@H](O)[C@@H](N)c1ccc(F)cc1Cl
InChIInChI=1S/C10H13ClFNO/c1-2-9(14)10(13)7-4-3-6(12)5-8(7)11/h3-5,9-10,14H,2,13H2,1H3/t9-,10+/m1/s1
InChIKeyGNFBDPQRMCXILY-ZJUUUORDSA-N
XLogP2.25
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.67
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol;hydrochloride
CID 171161362
(1R,2S)-1-amino-1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-ol
CID 171262225
(1R,2S)-1-amino-1-(4-fluoro-2-methoxyphenyl)butan-2-ol
CID 171264524
2-(2-chloro-4-fluorophenyl)pentan-3-amine
CID 79308367
(1R,2S)-2-amino-2-(2-chloro-4-fluorophenyl)-1-cyclopropylethanol
CID 171161359
1-(2-chloro-4-fluorophenyl)ethanamine
CID 18542888
(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)butan-2-ol
CID 130683149
1-(2-chloro-5-fluorophenyl)-2-ethylbutan-1-amine
CID 105397485
3-chloro-1-(2-chloro-4-fluorophenyl)propane-1,2-diol
CID 171861599
(1S,2R)-1-amino-1-(2,3,4-trifluorophenyl)butan-2-ol
CID 131568050
(1S)-1-(2-chloro-4-fluorophenyl)hexan-1-amine
CID 171223780
1-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-ethylpentan-2-ol
CID 103783021

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol (CID 131038068) is (1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol is CC[C@@H](O)[C@@H](N)c1ccc(F)cc1Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol?
The InChIKey is GNFBDPQRMCXILY-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H13ClFNO/c1-2-9(14)10(13)7-4-3-6(12)5-8(7)11/h3-5,9-10,14H,2,13H2,1H3/t9-,10+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol?
(1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol has a molecular weight of 217.67 g/mol, XLogP of 2.25, 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-(2-chloro-4-fluorophenyl)butan-2-ol is sourced from PubChem (CID 131038068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).