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

C10H7ClF9N — CID 171312446

IUPAC(1R)-2,2,3,3,3-pentafluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
SMILESCl.N[C@H](c1ccc(C(F)(F)F)cc1F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F9N.ClH/c11-6-3-4(9(14,15)16)1-2-5(6)7(20)8(12,13)10(17,18)19;/h1-3,7H,20H2;1H/t7-;/m1./s1
InChIKeyLJRXVSUFYCYJHE-OGFXRTJISA-N
MW347.61 g/mol
LogP4.46
Rot. Bonds2

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

(1R)-2,2,3,3,3-pentafluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride (PubChem CID 171312446) has the molecular formula C10H7ClF9N and a molecular weight of 347.61 g/mol. Its IUPAC name is (1R)-2,2,3,3,3-pentafluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-2,2,3,3,3-pentafluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
PubChem CID171312446
Molecular FormulaC10H7ClF9N
Molecular Weight347.61 g/mol
Exact Mass347.01
IUPAC Name(1R)-2,2,3,3,3-pentafluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
SMILESCl.N[C@H](c1ccc(C(F)(F)F)cc1F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F9N.ClH/c11-6-3-4(9(14,15)16)1-2-5(6)7(20)8(12,13)10(17,18)19;/h1-3,7H,20H2;1H/t7-;/m1./s1
InChIKeyLJRXVSUFYCYJHE-OGFXRTJISA-N
XLogP4.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.61
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine
CID 171248868
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 71074659
(1S)-1-(4-bromo-2-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171311425
(1S)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine
CID 171311524
(1R)-1-(4-bromo-2-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312138
(1R)-2-fluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 131344633
(1S,2R)-2-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-ol
CID 131356033
(1R)-3,3-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171313739
(1R)-2,2,3,3,3-pentafluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride
CID 171312382
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207356
(1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171249579
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263236

Frequently Asked Questions

What is the IUPAC name of (1R)-2,2,3,3,3-pentafluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride?
The IUPAC name of (1R)-2,2,3,3,3-pentafluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride (CID 171312446) is (1R)-2,2,3,3,3-pentafluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-2,2,3,3,3-pentafluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride?
The canonical SMILES for (1R)-2,2,3,3,3-pentafluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride is Cl.N[C@H](c1ccc(C(F)(F)F)cc1F)C(F)(F)C(F)(F)F.
What is the InChIKey of (1R)-2,2,3,3,3-pentafluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride?
The InChIKey is LJRXVSUFYCYJHE-OGFXRTJISA-N. The full InChI is InChI=1S/C10H6F9N.ClH/c11-6-3-4(9(14,15)16)1-2-5(6)7(20)8(12,13)10(17,18)19;/h1-3,7H,20H2;1H/t7-;/m1./s1.
What are the key properties of (1R)-2,2,3,3,3-pentafluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride?
(1R)-2,2,3,3,3-pentafluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride has a molecular weight of 347.61 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2,3,3,3-pentafluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 171312446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).