N-(2-aminoethyl)-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide

C12H13F3N2O — CID 110486476

IUPACN-(2-aminoethyl)-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide
SMILESNCCNC(=O)C1(c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C12H13F3N2O/c13-8-2-1-7(9(14)10(8)15)12(3-4-12)11(18)17-6-5-16/h1-2H,3-6,16H2,(H,17,18)
InChIKeyPBINRLSHOWXQOQ-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.21
Rot. Bonds4

About N-(2-aminoethyl)-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide

N-(2-aminoethyl)-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide (PubChem CID 110486476) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide
PubChem CID110486476
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC NameN-(2-aminoethyl)-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide
SMILESNCCNC(=O)C1(c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C12H13F3N2O/c13-8-2-1-7(9(14)10(8)15)12(3-4-12)11(18)17-6-5-16/h1-2H,3-6,16H2,(H,17,18)
InChIKeyPBINRLSHOWXQOQ-UHFFFAOYSA-N
XLogP1.21
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-aminoethyl)-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide (CID 110486476) is N-(2-aminoethyl)-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide is NCCNC(=O)C1(c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of N-(2-aminoethyl)-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is PBINRLSHOWXQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c13-8-2-1-7(9(14)10(8)15)12(3-4-12)11(18)17-6-5-16/h1-2H,3-6,16H2,(H,17,18).
What are the key properties of N-(2-aminoethyl)-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide?
N-(2-aminoethyl)-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 258.24 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 110486476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).