1-cyclopropyl-3-(2,3,4-trifluorophenyl)propan-1-amine

C12H14F3N — CID 64506062

IUPAC1-cyclopropyl-3-(2,3,4-trifluorophenyl)propan-1-amine
SMILESNC(CCc1ccc(F)c(F)c1F)C1CC1
InChIInChI=1S/C12H14F3N/c13-9-5-3-8(11(14)12(9)15)4-6-10(16)7-1-2-7/h3,5,7,10H,1-2,4,6,16H2
InChIKeyCLSOQVAITFDBLJ-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.77
Rot. Bonds4

About 1-cyclopropyl-3-(2,3,4-trifluorophenyl)propan-1-amine

1-cyclopropyl-3-(2,3,4-trifluorophenyl)propan-1-amine (PubChem CID 64506062) has the molecular formula C12H14F3N and a molecular weight of 229.24 g/mol. Its IUPAC name is 1-cyclopropyl-3-(2,3,4-trifluorophenyl)propan-1-amine.

Molecular Properties

Compound Name1-cyclopropyl-3-(2,3,4-trifluorophenyl)propan-1-amine
PubChem CID64506062
Molecular FormulaC12H14F3N
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name1-cyclopropyl-3-(2,3,4-trifluorophenyl)propan-1-amine
SMILESNC(CCc1ccc(F)c(F)c1F)C1CC1
InChIInChI=1S/C12H14F3N/c13-9-5-3-8(11(14)12(9)15)4-6-10(16)7-1-2-7/h3,5,7,10H,1-2,4,6,16H2
InChIKeyCLSOQVAITFDBLJ-UHFFFAOYSA-N
XLogP2.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.77
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-cyclopropyl-3-(2,3,4-trifluorophenyl)propan-1-amine?
The IUPAC name of 1-cyclopropyl-3-(2,3,4-trifluorophenyl)propan-1-amine (CID 64506062) is 1-cyclopropyl-3-(2,3,4-trifluorophenyl)propan-1-amine.
What is the SMILES notation for 1-cyclopropyl-3-(2,3,4-trifluorophenyl)propan-1-amine?
The canonical SMILES for 1-cyclopropyl-3-(2,3,4-trifluorophenyl)propan-1-amine is NC(CCc1ccc(F)c(F)c1F)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-(2,3,4-trifluorophenyl)propan-1-amine?
The InChIKey is CLSOQVAITFDBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N/c13-9-5-3-8(11(14)12(9)15)4-6-10(16)7-1-2-7/h3,5,7,10H,1-2,4,6,16H2.
What are the key properties of 1-cyclopropyl-3-(2,3,4-trifluorophenyl)propan-1-amine?
1-cyclopropyl-3-(2,3,4-trifluorophenyl)propan-1-amine has a molecular weight of 229.24 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(2,3,4-trifluorophenyl)propan-1-amine is sourced from PubChem (CID 64506062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).