N-[1-(3-aminophenyl)ethyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

C12H12F6N2O — CID 103309035

IUPACN-[1-(3-aminophenyl)ethyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCC(NC(=O)C(C(F)(F)F)C(F)(F)F)c1cccc(N)c1
InChIInChI=1S/C12H12F6N2O/c1-6(7-3-2-4-8(19)5-7)20-10(21)9(11(13,14)15)12(16,17)18/h2-6,9H,19H2,1H3,(H,20,21)
InChIKeyCWXPBEADTFJIHD-UHFFFAOYSA-N
MW314.23 g/mol
LogP3.19
Rot. Bonds3

About N-[1-(3-aminophenyl)ethyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

N-[1-(3-aminophenyl)ethyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (PubChem CID 103309035) has the molecular formula C12H12F6N2O and a molecular weight of 314.23 g/mol. Its IUPAC name is N-[1-(3-aminophenyl)ethyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound NameN-[1-(3-aminophenyl)ethyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
PubChem CID103309035
Molecular FormulaC12H12F6N2O
Molecular Weight314.23 g/mol
Exact Mass314.09
IUPAC NameN-[1-(3-aminophenyl)ethyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCC(NC(=O)C(C(F)(F)F)C(F)(F)F)c1cccc(N)c1
InChIInChI=1S/C12H12F6N2O/c1-6(7-3-2-4-8(19)5-7)20-10(21)9(11(13,14)15)12(16,17)18/h2-6,9H,19H2,1H3,(H,20,21)
InChIKeyCWXPBEADTFJIHD-UHFFFAOYSA-N
XLogP3.19
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-aminophenyl)ethyl]benzamide
CID 43297605
1-[1-(3-aminophenyl)ethyl]-3-(2-fluorophenyl)urea
CID 43298097
N-[1-(3-aminophenyl)ethyl]-3,4,4-trimethylpentanamide
CID 63832849
N-[1-(3-aminophenyl)ethyl]-4-propan-2-ylbenzamide
CID 43297646
1-[1-(3-aminophenyl)ethyl]-3-(4-fluorophenyl)urea
CID 43298096
N-[1-(3-aminophenyl)ethyl]-3-bromobenzamide
CID 43297641
N-[1-(3-aminophenyl)ethyl]-2-iodobenzamide
CID 43297726
(2R)-2-amino-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide
CID 81364932
2-amino-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide
CID 81365596
N-[1-(3-aminophenyl)ethyl]-2-bromo-5-fluorobenzamide
CID 43297707
N-[1-(3-aminophenyl)ethyl]-5-bromo-2-fluorobenzamide
CID 43297640
N-[1-(3-aminophenyl)ethyl]-2-methylsulfanylbenzamide
CID 78984463

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminophenyl)ethyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The IUPAC name of N-[1-(3-aminophenyl)ethyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (CID 103309035) is N-[1-(3-aminophenyl)ethyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.
What is the SMILES notation for N-[1-(3-aminophenyl)ethyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The canonical SMILES for N-[1-(3-aminophenyl)ethyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is CC(NC(=O)C(C(F)(F)F)C(F)(F)F)c1cccc(N)c1.
What is the InChIKey of N-[1-(3-aminophenyl)ethyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The InChIKey is CWXPBEADTFJIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6N2O/c1-6(7-3-2-4-8(19)5-7)20-10(21)9(11(13,14)15)12(16,17)18/h2-6,9H,19H2,1H3,(H,20,21).
What are the key properties of N-[1-(3-aminophenyl)ethyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
N-[1-(3-aminophenyl)ethyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide has a molecular weight of 314.23 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminophenyl)ethyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 103309035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).