2-[(2,3,5-trifluorophenyl)methyl]butanamide

C11H12F3NO — CID 174865595

IUPAC2-[(2,3,5-trifluorophenyl)methyl]butanamide
SMILESCCC(Cc1cc(F)cc(F)c1F)C(N)=O
InChIInChI=1S/C11H12F3NO/c1-2-6(11(15)16)3-7-4-8(12)5-9(13)10(7)14/h4-6H,2-3H2,1H3,(H2,15,16)
InChIKeyJICWZPISLMNXCJ-UHFFFAOYSA-N
MW231.22 g/mol
LogP2.16
Rot. Bonds4

About 2-[(2,3,5-trifluorophenyl)methyl]butanamide

2-[(2,3,5-trifluorophenyl)methyl]butanamide (PubChem CID 174865595) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 2-[(2,3,5-trifluorophenyl)methyl]butanamide.

Molecular Properties

Compound Name2-[(2,3,5-trifluorophenyl)methyl]butanamide
PubChem CID174865595
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name2-[(2,3,5-trifluorophenyl)methyl]butanamide
SMILESCCC(Cc1cc(F)cc(F)c1F)C(N)=O
InChIInChI=1S/C11H12F3NO/c1-2-6(11(15)16)3-7-4-8(12)5-9(13)10(7)14/h4-6H,2-3H2,1H3,(H2,15,16)
InChIKeyJICWZPISLMNXCJ-UHFFFAOYSA-N
XLogP2.16
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-4-[(2,3,5-trifluorophenyl)methyl]hexanoic acid
CID 11219971
methyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate
CID 62812084
(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]butanoic acid
CID 167414677
(2R)-2-[(2,4-difluorophenyl)methyl]butanoic acid
CID 94371784
2-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 142078023
2-[(5-fluoro-2-methylphenyl)methyl]butanoic acid
CID 105372500
3-ethyl-5,7-difluoro-1-benzofuran-2-carboxamide
CID 143317392
ethyl 2-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoate
CID 170885000
2-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 66632722
2-(2,4-difluorophenyl)sulfanylbutanamide
CID 62899928
N,2,2-trimethyl-N-[(2,3,5-trifluorophenyl)methyl]propanamide
CID 121446878
(2,3,5-trifluorophenyl)methanethiol
CID 118589493

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,5-trifluorophenyl)methyl]butanamide?
The IUPAC name of 2-[(2,3,5-trifluorophenyl)methyl]butanamide (CID 174865595) is 2-[(2,3,5-trifluorophenyl)methyl]butanamide.
What is the SMILES notation for 2-[(2,3,5-trifluorophenyl)methyl]butanamide?
The canonical SMILES for 2-[(2,3,5-trifluorophenyl)methyl]butanamide is CCC(Cc1cc(F)cc(F)c1F)C(N)=O.
What is the InChIKey of 2-[(2,3,5-trifluorophenyl)methyl]butanamide?
The InChIKey is JICWZPISLMNXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c1-2-6(11(15)16)3-7-4-8(12)5-9(13)10(7)14/h4-6H,2-3H2,1H3,(H2,15,16).
What are the key properties of 2-[(2,3,5-trifluorophenyl)methyl]butanamide?
2-[(2,3,5-trifluorophenyl)methyl]butanamide has a molecular weight of 231.22 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,5-trifluorophenyl)methyl]butanamide is sourced from PubChem (CID 174865595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).