2-[3-(hydroxymethyl)anilino]-N-(2,2,2-trifluoroethyl)propanamide

C12H15F3N2O2 — CID 110877911

IUPAC2-[3-(hydroxymethyl)anilino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(Nc1cccc(CO)c1)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-8(11(19)16-7-12(13,14)15)17-10-4-2-3-9(5-10)6-18/h2-5,8,17-18H,6-7H2,1H3,(H,16,19)
InChIKeyVPNKAHRPGSNGFT-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.66
Rot. Bonds5

About 2-[3-(hydroxymethyl)anilino]-N-(2,2,2-trifluoroethyl)propanamide

2-[3-(hydroxymethyl)anilino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 110877911) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)anilino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)anilino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID110877911
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name2-[3-(hydroxymethyl)anilino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(Nc1cccc(CO)c1)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-8(11(19)16-7-12(13,14)15)17-10-4-2-3-9(5-10)6-18/h2-5,8,17-18H,6-7H2,1H3,(H,16,19)
InChIKeyVPNKAHRPGSNGFT-UHFFFAOYSA-N
XLogP1.66
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-methoxypropanoylamino)anilino]-N-(2,2,2-trifluoroethyl)propanamide
CID 60590827
N-(3-fluorophenyl)-2-[3-(hydroxymethyl)anilino]propanamide
CID 110880177
(2R)-2-(3,5-dimethylanilino)-N-(2,2,2-trifluoroethyl)propanamide
CID 39912363
N-(3-bromophenyl)-2-[3-(hydroxymethyl)anilino]propanamide
CID 110880174
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 40940064
(2R)-N-[4-(dimethylamino)phenyl]-2-[3-(hydroxymethyl)anilino]propanamide
CID 9299409
N-[4-(difluoromethoxy)phenyl]-2-[3-(hydroxymethyl)anilino]propanamide
CID 110878851
2-(3-ethylanilino)-N-(3-methylbutyl)propanamide
CID 43113209
N-(2-ethoxyphenyl)-2-[3-(hydroxymethyl)anilino]propanamide
CID 110880183
2-(2-chloroanilino)-N-(2,2,2-trifluoroethyl)propanamide
CID 115570006
2-(3-chloro-2-fluoroanilino)-N-(2,2,2-trifluoroethyl)propanamide
CID 115570045
2-(2-bromo-6-fluoroanilino)-N-(2,2,2-trifluoroethyl)propanamide
CID 107599310

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)anilino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[3-(hydroxymethyl)anilino]-N-(2,2,2-trifluoroethyl)propanamide (CID 110877911) is 2-[3-(hydroxymethyl)anilino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[3-(hydroxymethyl)anilino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[3-(hydroxymethyl)anilino]-N-(2,2,2-trifluoroethyl)propanamide is CC(Nc1cccc(CO)c1)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[3-(hydroxymethyl)anilino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is VPNKAHRPGSNGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-8(11(19)16-7-12(13,14)15)17-10-4-2-3-9(5-10)6-18/h2-5,8,17-18H,6-7H2,1H3,(H,16,19).
What are the key properties of 2-[3-(hydroxymethyl)anilino]-N-(2,2,2-trifluoroethyl)propanamide?
2-[3-(hydroxymethyl)anilino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 276.26 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)anilino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 110877911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).