2-[4-[1,1,2,2-tetrafluoro-2-(4-methylphenyl)ethyl]phenyl]propan-2-amine;hydrochloride

C18H20ClF4N — CID 90675046

IUPAC2-[4-[1,1,2,2-tetrafluoro-2-(4-methylphenyl)ethyl]phenyl]propan-2-amine;hydrochloride
SMILESCc1ccc(C(F)(F)C(F)(F)c2ccc(C(C)(C)N)cc2)cc1.Cl
InChIInChI=1S/C18H19F4N.ClH/c1-12-4-6-14(7-5-12)17(19,20)18(21,22)15-10-8-13(9-11-15)16(2,3)23;/h4-11H,23H2,1-3H3;1H
InChIKeyBAVSXTMZNNNXRM-UHFFFAOYSA-N
MW361.81 g/mol
LogP5.49
Rot. Bonds4

About 2-[4-[1,1,2,2-tetrafluoro-2-(4-methylphenyl)ethyl]phenyl]propan-2-amine;hydrochloride

2-[4-[1,1,2,2-tetrafluoro-2-(4-methylphenyl)ethyl]phenyl]propan-2-amine;hydrochloride (PubChem CID 90675046) has the molecular formula C18H20ClF4N and a molecular weight of 361.81 g/mol. Its IUPAC name is 2-[4-[1,1,2,2-tetrafluoro-2-(4-methylphenyl)ethyl]phenyl]propan-2-amine;hydrochloride.

Molecular Properties

Compound Name2-[4-[1,1,2,2-tetrafluoro-2-(4-methylphenyl)ethyl]phenyl]propan-2-amine;hydrochloride
PubChem CID90675046
Molecular FormulaC18H20ClF4N
Molecular Weight361.81 g/mol
Exact Mass361.12
IUPAC Name2-[4-[1,1,2,2-tetrafluoro-2-(4-methylphenyl)ethyl]phenyl]propan-2-amine;hydrochloride
SMILESCc1ccc(C(F)(F)C(F)(F)c2ccc(C(C)(C)N)cc2)cc1.Cl
InChIInChI=1S/C18H19F4N.ClH/c1-12-4-6-14(7-5-12)17(19,20)18(21,22)15-10-8-13(9-11-15)16(2,3)23;/h4-11H,23H2,1-3H3;1H
InChIKeyBAVSXTMZNNNXRM-UHFFFAOYSA-N
XLogP5.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.81
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1,2,2-tetrafluoro-2-(4-methylphenyl)ethyl]phenyl]propan-2-amine;hydrochloride?
The IUPAC name of 2-[4-[1,1,2,2-tetrafluoro-2-(4-methylphenyl)ethyl]phenyl]propan-2-amine;hydrochloride (CID 90675046) is 2-[4-[1,1,2,2-tetrafluoro-2-(4-methylphenyl)ethyl]phenyl]propan-2-amine;hydrochloride.
What is the SMILES notation for 2-[4-[1,1,2,2-tetrafluoro-2-(4-methylphenyl)ethyl]phenyl]propan-2-amine;hydrochloride?
The canonical SMILES for 2-[4-[1,1,2,2-tetrafluoro-2-(4-methylphenyl)ethyl]phenyl]propan-2-amine;hydrochloride is Cc1ccc(C(F)(F)C(F)(F)c2ccc(C(C)(C)N)cc2)cc1.Cl.
What is the InChIKey of 2-[4-[1,1,2,2-tetrafluoro-2-(4-methylphenyl)ethyl]phenyl]propan-2-amine;hydrochloride?
The InChIKey is BAVSXTMZNNNXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N.ClH/c1-12-4-6-14(7-5-12)17(19,20)18(21,22)15-10-8-13(9-11-15)16(2,3)23;/h4-11H,23H2,1-3H3;1H.
What are the key properties of 2-[4-[1,1,2,2-tetrafluoro-2-(4-methylphenyl)ethyl]phenyl]propan-2-amine;hydrochloride?
2-[4-[1,1,2,2-tetrafluoro-2-(4-methylphenyl)ethyl]phenyl]propan-2-amine;hydrochloride has a molecular weight of 361.81 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,1,2,2-tetrafluoro-2-(4-methylphenyl)ethyl]phenyl]propan-2-amine;hydrochloride is sourced from PubChem (CID 90675046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).