(1R)-2,2,3,3,3-pentafluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine;hydrochloride

C10H8ClF8NS — CID 171312442

IUPAC(1R)-2,2,3,3,3-pentafluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine;hydrochloride
SMILESCl.N[C@H](c1ccc(SC(F)(F)F)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F8NS.ClH/c11-8(12,9(13,14)15)7(19)5-1-3-6(4-2-5)20-10(16,17)18;/h1-4,7H,19H2;1H/t7-;/m1./s1
InChIKeyKLVPXJFLQZJNSJ-OGFXRTJISA-N
MW361.69 g/mol
LogP4.92
Rot. Bonds3

About (1R)-2,2,3,3,3-pentafluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine;hydrochloride

(1R)-2,2,3,3,3-pentafluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine;hydrochloride (PubChem CID 171312442) has the molecular formula C10H8ClF8NS and a molecular weight of 361.69 g/mol. Its IUPAC name is (1R)-2,2,3,3,3-pentafluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-2,2,3,3,3-pentafluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine;hydrochloride
PubChem CID171312442
Molecular FormulaC10H8ClF8NS
Molecular Weight361.69 g/mol
Exact Mass360.99
IUPAC Name(1R)-2,2,3,3,3-pentafluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine;hydrochloride
SMILESCl.N[C@H](c1ccc(SC(F)(F)F)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F8NS.ClH/c11-8(12,9(13,14)15)7(19)5-1-3-6(4-2-5)20-10(16,17)18;/h1-4,7H,19H2;1H/t7-;/m1./s1
InChIKeyKLVPXJFLQZJNSJ-OGFXRTJISA-N
XLogP4.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.69
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(1S)-2,2,3,3,3-pentafluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride
CID 171311910
(3S)-3-amino-2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride
CID 171248825
(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171226802
(1R)-2,2,3,3,3-pentafluoro-1-(4-phenylphenyl)propan-1-amine;hydrochloride
CID 171312478
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171226809
2,2,3,3,3-pentafluoro-1-(4-phenylphenyl)propan-1-amine
CID 43248519
(1R)-2,2,3,3,3-pentafluoro-1-naphthalen-2-ylpropan-1-amine;hydrochloride
CID 171312213
(1R)-4,4,4-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]butan-1-amine
CID 171207253
4-(trifluoromethylsulfanyl)aniline;hydrochloride
CID 71758701
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171226808
(1S)-2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-amine;hydrochloride
CID 171311850
(1S,2R)-1-amino-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]butan-2-ol
CID 171268854

Frequently Asked Questions

What is the IUPAC name of (1R)-2,2,3,3,3-pentafluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine;hydrochloride?
The IUPAC name of (1R)-2,2,3,3,3-pentafluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine;hydrochloride (CID 171312442) is (1R)-2,2,3,3,3-pentafluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-2,2,3,3,3-pentafluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine;hydrochloride?
The canonical SMILES for (1R)-2,2,3,3,3-pentafluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine;hydrochloride is Cl.N[C@H](c1ccc(SC(F)(F)F)cc1)C(F)(F)C(F)(F)F.
What is the InChIKey of (1R)-2,2,3,3,3-pentafluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine;hydrochloride?
The InChIKey is KLVPXJFLQZJNSJ-OGFXRTJISA-N. The full InChI is InChI=1S/C10H7F8NS.ClH/c11-8(12,9(13,14)15)7(19)5-1-3-6(4-2-5)20-10(16,17)18;/h1-4,7H,19H2;1H/t7-;/m1./s1.
What are the key properties of (1R)-2,2,3,3,3-pentafluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine;hydrochloride?
(1R)-2,2,3,3,3-pentafluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine;hydrochloride has a molecular weight of 361.69 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2,3,3,3-pentafluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 171312442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).