(1S)-2,2,3,3,3-pentafluoro-1-pyren-1-ylpropan-1-amine;hydrochloride

C19H13ClF5N — CID 171312055

IUPAC(1S)-2,2,3,3,3-pentafluoro-1-pyren-1-ylpropan-1-amine;hydrochloride
SMILESCl.N[C@@H](c1ccc2ccc3cccc4ccc1c2c34)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H12F5N.ClH/c20-18(21,19(22,23)24)17(25)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;/h1-9,17H,25H2;1H/t17-;/m0./s1
InChIKeyRQYVHADJBIRKSZ-LMOVPXPDSA-N
MW385.76 g/mol
LogP6.20
Rot. Bonds2

About (1S)-2,2,3,3,3-pentafluoro-1-pyren-1-ylpropan-1-amine;hydrochloride

(1S)-2,2,3,3,3-pentafluoro-1-pyren-1-ylpropan-1-amine;hydrochloride (PubChem CID 171312055) has the molecular formula C19H13ClF5N and a molecular weight of 385.76 g/mol. Its IUPAC name is (1S)-2,2,3,3,3-pentafluoro-1-pyren-1-ylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-2,2,3,3,3-pentafluoro-1-pyren-1-ylpropan-1-amine;hydrochloride
PubChem CID171312055
Molecular FormulaC19H13ClF5N
Molecular Weight385.76 g/mol
Exact Mass385.07
IUPAC Name(1S)-2,2,3,3,3-pentafluoro-1-pyren-1-ylpropan-1-amine;hydrochloride
SMILESCl.N[C@@H](c1ccc2ccc3cccc4ccc1c2c34)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H12F5N.ClH/c20-18(21,19(22,23)24)17(25)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;/h1-9,17H,25H2;1H/t17-;/m0./s1
InChIKeyRQYVHADJBIRKSZ-LMOVPXPDSA-N
XLogP6.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.76
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(1R)-2,2,3,3,3-pentafluoro-1-naphthalen-1-ylpropan-1-amine;hydrochloride
CID 171312597
(2R,3R)-3-amino-1,1,1-trifluoro-3-pyren-1-ylpropan-2-ol
CID 171266338
1-pyren-1-ylpropan-1-amine;hydrochloride
CID 57432893
1-pyren-1-ylpropan-1-amine
CID 57432894
(1R)-1-pyren-1-ylbutan-1-amine;hydrochloride
CID 171216824
(1S)-2,2,3,3,3-pentafluoro-1-(4-methylnaphthalen-1-yl)propan-1-amine
CID 171311782
(1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol
CID 171266336
(1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride
CID 171271987
(1R)-4-methyl-1-pyren-1-ylpentan-1-amine;hydrochloride
CID 171216860
(1R)-2,2,3,3,3-pentafluoro-1-naphthalen-2-ylpropan-1-amine;hydrochloride
CID 171312213
(1R)-1-pyren-1-ylpentane-1,5-diamine
CID 171216817
[fluoro(pyren-1-yl)methyl] hydrogen sulfite
CID 174847179

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,3,3,3-pentafluoro-1-pyren-1-ylpropan-1-amine;hydrochloride?
The IUPAC name of (1S)-2,2,3,3,3-pentafluoro-1-pyren-1-ylpropan-1-amine;hydrochloride (CID 171312055) is (1S)-2,2,3,3,3-pentafluoro-1-pyren-1-ylpropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-2,2,3,3,3-pentafluoro-1-pyren-1-ylpropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-2,2,3,3,3-pentafluoro-1-pyren-1-ylpropan-1-amine;hydrochloride is Cl.N[C@@H](c1ccc2ccc3cccc4ccc1c2c34)C(F)(F)C(F)(F)F.
What is the InChIKey of (1S)-2,2,3,3,3-pentafluoro-1-pyren-1-ylpropan-1-amine;hydrochloride?
The InChIKey is RQYVHADJBIRKSZ-LMOVPXPDSA-N. The full InChI is InChI=1S/C19H12F5N.ClH/c20-18(21,19(22,23)24)17(25)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;/h1-9,17H,25H2;1H/t17-;/m0./s1.
What are the key properties of (1S)-2,2,3,3,3-pentafluoro-1-pyren-1-ylpropan-1-amine;hydrochloride?
(1S)-2,2,3,3,3-pentafluoro-1-pyren-1-ylpropan-1-amine;hydrochloride has a molecular weight of 385.76 g/mol, XLogP of 6.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,3,3,3-pentafluoro-1-pyren-1-ylpropan-1-amine;hydrochloride is sourced from PubChem (CID 171312055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).