(1R)-1-(2-tert-butylsulfanylphenyl)-2,2-difluoroethanamine;hydrochloride

C12H18ClF2NS — CID 171244579

IUPAC(1R)-1-(2-tert-butylsulfanylphenyl)-2,2-difluoroethanamine;hydrochloride
SMILESCC(C)(C)Sc1ccccc1[C@@H](N)C(F)F.Cl
InChIInChI=1S/C12H17F2NS.ClH/c1-12(2,3)16-9-7-5-4-6-8(9)10(15)11(13)14;/h4-7,10-11H,15H2,1-3H3;1H/t10-;/m1./s1
InChIKeySMGVYWJPXUVSSW-HNCPQSOCSA-N
MW281.80 g/mol
LogP4.26
Rot. Bonds3

About (1R)-1-(2-tert-butylsulfanylphenyl)-2,2-difluoroethanamine;hydrochloride

(1R)-1-(2-tert-butylsulfanylphenyl)-2,2-difluoroethanamine;hydrochloride (PubChem CID 171244579) has the molecular formula C12H18ClF2NS and a molecular weight of 281.80 g/mol. Its IUPAC name is (1R)-1-(2-tert-butylsulfanylphenyl)-2,2-difluoroethanamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(2-tert-butylsulfanylphenyl)-2,2-difluoroethanamine;hydrochloride
PubChem CID171244579
Molecular FormulaC12H18ClF2NS
Molecular Weight281.80 g/mol
Exact Mass281.08
IUPAC Name(1R)-1-(2-tert-butylsulfanylphenyl)-2,2-difluoroethanamine;hydrochloride
SMILESCC(C)(C)Sc1ccccc1[C@@H](N)C(F)F.Cl
InChIInChI=1S/C12H17F2NS.ClH/c1-12(2,3)16-9-7-5-4-6-8(9)10(15)11(13)14;/h4-7,10-11H,15H2,1-3H3;1H/t10-;/m1./s1
InChIKeySMGVYWJPXUVSSW-HNCPQSOCSA-N
XLogP4.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.80
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)propan-2-ol
CID 171271209
(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-3-methylbutan-2-ol
CID 171271221
(1R)-1-(2-tert-butylsulfanylphenyl)-2,2,2-trifluoroethanamine
CID 66511757
(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propan-1-ol;hydrochloride
CID 171234540
(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171271234
(1S)-1-(2-tert-butylsulfanylphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171234529
(1S)-1-(2-tert-butylsulfanylphenyl)propane-1,3-diamine
CID 171234486
(4R)-4-amino-4-(2-tert-butylsulfanylphenyl)butan-1-ol
CID 171214909
(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propanenitrile;hydrochloride
CID 171260201
(R)-(2-tert-butylsulfanylphenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171234523
(1S)-1-(2-tert-butylsulfanylphenyl)propan-1-ol
CID 103960688
(1R)-1-(2-tert-butylsulfanylphenyl)butane-1,4-diamine
CID 171214856

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-tert-butylsulfanylphenyl)-2,2-difluoroethanamine;hydrochloride?
The IUPAC name of (1R)-1-(2-tert-butylsulfanylphenyl)-2,2-difluoroethanamine;hydrochloride (CID 171244579) is (1R)-1-(2-tert-butylsulfanylphenyl)-2,2-difluoroethanamine;hydrochloride.
What is the SMILES notation for (1R)-1-(2-tert-butylsulfanylphenyl)-2,2-difluoroethanamine;hydrochloride?
The canonical SMILES for (1R)-1-(2-tert-butylsulfanylphenyl)-2,2-difluoroethanamine;hydrochloride is CC(C)(C)Sc1ccccc1[C@@H](N)C(F)F.Cl.
What is the InChIKey of (1R)-1-(2-tert-butylsulfanylphenyl)-2,2-difluoroethanamine;hydrochloride?
The InChIKey is SMGVYWJPXUVSSW-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H17F2NS.ClH/c1-12(2,3)16-9-7-5-4-6-8(9)10(15)11(13)14;/h4-7,10-11H,15H2,1-3H3;1H/t10-;/m1./s1.
What are the key properties of (1R)-1-(2-tert-butylsulfanylphenyl)-2,2-difluoroethanamine;hydrochloride?
(1R)-1-(2-tert-butylsulfanylphenyl)-2,2-difluoroethanamine;hydrochloride has a molecular weight of 281.80 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-tert-butylsulfanylphenyl)-2,2-difluoroethanamine;hydrochloride is sourced from PubChem (CID 171244579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).