N-[[2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]methyl]propan-2-amine

C14H14F3N3 — CID 62749520

IUPACN-[[2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ccnc(-c2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C14H14F3N3/c1-8(2)19-7-10-3-4-18-14(20-10)9-5-11(15)13(17)12(16)6-9/h3-6,8,19H,7H2,1-2H3
InChIKeyQILSKFUUUMNRSS-UHFFFAOYSA-N
MW281.28 g/mol
LogP3.06
Rot. Bonds4

About N-[[2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]methyl]propan-2-amine

N-[[2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]methyl]propan-2-amine (PubChem CID 62749520) has the molecular formula C14H14F3N3 and a molecular weight of 281.28 g/mol. Its IUPAC name is N-[[2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]methyl]propan-2-amine
PubChem CID62749520
Molecular FormulaC14H14F3N3
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC NameN-[[2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ccnc(-c2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C14H14F3N3/c1-8(2)19-7-10-3-4-18-14(20-10)9-5-11(15)13(17)12(16)6-9/h3-6,8,19H,7H2,1-2H3
InChIKeyQILSKFUUUMNRSS-UHFFFAOYSA-N
XLogP3.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[[2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]methyl]propan-2-amine (CID 62749520) is N-[[2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]methyl]propan-2-amine is CC(C)NCc1ccnc(-c2cc(F)c(F)c(F)c2)n1.
What is the InChIKey of N-[[2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]methyl]propan-2-amine?
The InChIKey is QILSKFUUUMNRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3/c1-8(2)19-7-10-3-4-18-14(20-10)9-5-11(15)13(17)12(16)6-9/h3-6,8,19H,7H2,1-2H3.
What are the key properties of N-[[2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]methyl]propan-2-amine?
N-[[2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]methyl]propan-2-amine has a molecular weight of 281.28 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 62749520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).