1-(2,4,5-trifluorophenyl)butan-2-amine

C10H12F3N — CID 57437673

IUPAC1-(2,4,5-trifluorophenyl)butan-2-amine
SMILESCCC(N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C10H12F3N/c1-2-7(14)3-6-4-9(12)10(13)5-8(6)11/h4-5,7H,2-3,14H2,1H3
InChIKeyLLWBUOBEDINITI-UHFFFAOYSA-N
MW203.21 g/mol
LogP2.38
Rot. Bonds3

About 1-(2,4,5-trifluorophenyl)butan-2-amine

1-(2,4,5-trifluorophenyl)butan-2-amine (PubChem CID 57437673) has the molecular formula C10H12F3N and a molecular weight of 203.21 g/mol. Its IUPAC name is 1-(2,4,5-trifluorophenyl)butan-2-amine.

Molecular Properties

Compound Name1-(2,4,5-trifluorophenyl)butan-2-amine
PubChem CID57437673
Molecular FormulaC10H12F3N
Molecular Weight203.21 g/mol
Exact Mass203.09
IUPAC Name1-(2,4,5-trifluorophenyl)butan-2-amine
SMILESCCC(N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C10H12F3N/c1-2-7(14)3-6-4-9(12)10(13)5-8(6)11/h4-5,7H,2-3,14H2,1H3
InChIKeyLLWBUOBEDINITI-UHFFFAOYSA-N
XLogP2.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-trifluorophenyl)butan-2-amine?
The IUPAC name of 1-(2,4,5-trifluorophenyl)butan-2-amine (CID 57437673) is 1-(2,4,5-trifluorophenyl)butan-2-amine.
What is the SMILES notation for 1-(2,4,5-trifluorophenyl)butan-2-amine?
The canonical SMILES for 1-(2,4,5-trifluorophenyl)butan-2-amine is CCC(N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 1-(2,4,5-trifluorophenyl)butan-2-amine?
The InChIKey is LLWBUOBEDINITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N/c1-2-7(14)3-6-4-9(12)10(13)5-8(6)11/h4-5,7H,2-3,14H2,1H3.
What are the key properties of 1-(2,4,5-trifluorophenyl)butan-2-amine?
1-(2,4,5-trifluorophenyl)butan-2-amine has a molecular weight of 203.21 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-trifluorophenyl)butan-2-amine is sourced from PubChem (CID 57437673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).