1-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]propan-1-amine

C21H17F4N — CID 126539551

IUPAC1-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]propan-1-amine
SMILESCCC(N)c1ccc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C21H17F4N/c1-2-20(26)13-5-3-12(4-6-13)14-7-8-16(17(22)9-14)15-10-18(23)21(25)19(24)11-15/h3-11,20H,2,26H2,1H3
InChIKeyXMEZEDVHJUAOKX-UHFFFAOYSA-N
MW359.37 g/mol
LogP5.99
Rot. Bonds4

About 1-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]propan-1-amine

1-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]propan-1-amine (PubChem CID 126539551) has the molecular formula C21H17F4N and a molecular weight of 359.37 g/mol. Its IUPAC name is 1-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]propan-1-amine.

Molecular Properties

Compound Name1-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]propan-1-amine
PubChem CID126539551
Molecular FormulaC21H17F4N
Molecular Weight359.37 g/mol
Exact Mass359.13
IUPAC Name1-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]propan-1-amine
SMILESCCC(N)c1ccc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C21H17F4N/c1-2-20(26)13-5-3-12(4-6-13)14-7-8-16(17(22)9-14)15-10-18(23)21(25)19(24)11-15/h3-11,20H,2,26H2,1H3
InChIKeyXMEZEDVHJUAOKX-UHFFFAOYSA-N
XLogP5.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.37
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]propan-1-amine?
The IUPAC name of 1-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]propan-1-amine (CID 126539551) is 1-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]propan-1-amine.
What is the SMILES notation for 1-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]propan-1-amine?
The canonical SMILES for 1-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]propan-1-amine is CCC(N)c1ccc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 1-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]propan-1-amine?
The InChIKey is XMEZEDVHJUAOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N/c1-2-20(26)13-5-3-12(4-6-13)14-7-8-16(17(22)9-14)15-10-18(23)21(25)19(24)11-15/h3-11,20H,2,26H2,1H3.
What are the key properties of 1-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]propan-1-amine?
1-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]propan-1-amine has a molecular weight of 359.37 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]propan-1-amine is sourced from PubChem (CID 126539551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).