1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine;hydrochloride

C11H15ClF3N — CID 117047046

IUPAC1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine;hydrochloride
SMILESCc1ccc(CCC(N)C(F)(F)F)cc1.Cl
InChIInChI=1S/C11H14F3N.ClH/c1-8-2-4-9(5-3-8)6-7-10(15)11(12,13)14;/h2-5,10H,6-7,15H2,1H3;1H
InChIKeyUPHHJMXWZJYCTG-UHFFFAOYSA-N
MW253.70 g/mol
LogP3.24
Rot. Bonds3

About 1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine;hydrochloride

1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine;hydrochloride (PubChem CID 117047046) has the molecular formula C11H15ClF3N and a molecular weight of 253.70 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine;hydrochloride.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine;hydrochloride
PubChem CID117047046
Molecular FormulaC11H15ClF3N
Molecular Weight253.70 g/mol
Exact Mass253.08
IUPAC Name1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine;hydrochloride
SMILESCc1ccc(CCC(N)C(F)(F)F)cc1.Cl
InChIInChI=1S/C11H14F3N.ClH/c1-8-2-4-9(5-3-8)6-7-10(15)11(12,13)14;/h2-5,10H,6-7,15H2,1H3;1H
InChIKeyUPHHJMXWZJYCTG-UHFFFAOYSA-N
XLogP3.24
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine;hydrochloride?
The IUPAC name of 1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine;hydrochloride (CID 117047046) is 1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine;hydrochloride.
What is the SMILES notation for 1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine;hydrochloride?
The canonical SMILES for 1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine;hydrochloride is Cc1ccc(CCC(N)C(F)(F)F)cc1.Cl.
What is the InChIKey of 1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine;hydrochloride?
The InChIKey is UPHHJMXWZJYCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N.ClH/c1-8-2-4-9(5-3-8)6-7-10(15)11(12,13)14;/h2-5,10H,6-7,15H2,1H3;1H.
What are the key properties of 1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine;hydrochloride?
1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine;hydrochloride has a molecular weight of 253.70 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine;hydrochloride is sourced from PubChem (CID 117047046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).