(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride

C9H12ClF3N2S — CID 171226802

IUPAC(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride
SMILESCl.NC[C@H](N)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H11F3N2S.ClH/c10-9(11,12)15-7-3-1-6(2-4-7)8(14)5-13;/h1-4,8H,5,13-14H2;1H/t8-;/m0./s1
InChIKeyPPZBJUHZONMAMT-QRPNPIFTSA-N
MW272.72 g/mol
LogP2.68
Rot. Bonds3

About (1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride

(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride (PubChem CID 171226802) has the molecular formula C9H12ClF3N2S and a molecular weight of 272.72 g/mol. Its IUPAC name is (1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride
PubChem CID171226802
Molecular FormulaC9H12ClF3N2S
Molecular Weight272.72 g/mol
Exact Mass272.04
IUPAC Name(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride
SMILESCl.NC[C@H](N)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H11F3N2S.ClH/c10-9(11,12)15-7-3-1-6(2-4-7)8(14)5-13;/h1-4,8H,5,13-14H2;1H/t8-;/m0./s1
InChIKeyPPZBJUHZONMAMT-QRPNPIFTSA-N
XLogP2.68
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.72
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171226808
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171226809
(1R)-4,4,4-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]butan-1-amine
CID 171207253
(3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol
CID 171207279
(1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine
CID 171207274
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine
CID 171226815
(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride
CID 171207247
(1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine
CID 171226844
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine
CID 171226819
N-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine
CID 55030218
(1R)-2,2,3,3,3-pentafluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine;hydrochloride
CID 171312442
(3S)-3-amino-2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride
CID 171248825

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of (1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride (CID 171226802) is (1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for (1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for (1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride is Cl.NC[C@H](N)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of (1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride?
The InChIKey is PPZBJUHZONMAMT-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H11F3N2S.ClH/c10-9(11,12)15-7-3-1-6(2-4-7)8(14)5-13;/h1-4,8H,5,13-14H2;1H/t8-;/m0./s1.
What are the key properties of (1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride?
(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 272.72 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 171226802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).