(1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)-3,3-dimethylbutan-2-ol

C12H17ClFNO — CID 131299540

IUPAC(1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)[C@H](O)[C@H](N)c1c(F)cccc1Cl
InChIInChI=1S/C12H17ClFNO/c1-12(2,3)11(16)10(15)9-7(13)5-4-6-8(9)14/h4-6,10-11,16H,15H2,1-3H3/t10-,11-/m1/s1
InChIKeyITOOXSVUTRSTSC-GHMZBOCLSA-N
MW245.72 g/mol
LogP2.89
Rot. Bonds2

About (1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)-3,3-dimethylbutan-2-ol

(1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)-3,3-dimethylbutan-2-ol (PubChem CID 131299540) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)-3,3-dimethylbutan-2-ol
PubChem CID131299540
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name(1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)[C@H](O)[C@H](N)c1c(F)cccc1Cl
InChIInChI=1S/C12H17ClFNO/c1-12(2,3)11(16)10(15)9-7(13)5-4-6-8(9)14/h4-6,10-11,16H,15H2,1-3H3/t10-,11-/m1/s1
InChIKeyITOOXSVUTRSTSC-GHMZBOCLSA-N
XLogP2.89
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 52.89
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
(1R,3R)-3-amino-1-(2-chloro-6-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237644
(1R,2S)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol
CID 171264774
(1S,2R)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol
CID 171270448
(1S,2R)-1-amino-1-(2-chloro-6-fluorophenyl)pentan-2-ol
CID 171161505
1-(2-chloro-6-fluorophenyl)ethanamine
CID 53394777
(1S,2R)-1-amino-1-(3-fluoro-2-methylphenyl)-3,3-dimethylbutan-2-ol
CID 171267756
1-(2-chloro-6-fluorophenyl)-2-phenylpropan-1-amine
CID 114275421
3-(2-chloro-6-fluorophenyl)butan-2-amine
CID 126977015
(1R)-1-(2-chloro-6-fluorophenyl)-2,2,2-trifluoroethanol
CID 130512088
(1R,2S)-1-amino-1-(2,6-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171261410
(1S,2R)-1-amino-3,3-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)butan-2-ol
CID 171161912

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)-3,3-dimethylbutan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)-3,3-dimethylbutan-2-ol (CID 131299540) is (1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)-3,3-dimethylbutan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)-3,3-dimethylbutan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)-3,3-dimethylbutan-2-ol is CC(C)(C)[C@H](O)[C@H](N)c1c(F)cccc1Cl.
What is the InChIKey of (1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)-3,3-dimethylbutan-2-ol?
The InChIKey is ITOOXSVUTRSTSC-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-12(2,3)11(16)10(15)9-7(13)5-4-6-8(9)14/h4-6,10-11,16H,15H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of (1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)-3,3-dimethylbutan-2-ol?
(1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)-3,3-dimethylbutan-2-ol has a molecular weight of 245.72 g/mol, XLogP of 2.89, 2 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-(2-chloro-6-fluorophenyl)-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 131299540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).