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

C12H10F7NO — CID 131997492

IUPAC2,2,3,3-tetrafluoro-N-methyl-N-[(2,3,5-trifluorophenyl)methyl]butanamide
SMILESCN(Cc1cc(F)cc(F)c1F)C(=O)C(F)(F)C(C)(F)F
InChIInChI=1S/C12H10F7NO/c1-11(16,17)12(18,19)10(21)20(2)5-6-3-7(13)4-8(14)9(6)15/h3-4H,5H2,1-2H3
InChIKeyUYCTVUJCTGNHJX-UHFFFAOYSA-N
MW317.20 g/mol
LogP3.35
Rot. Bonds4

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

2,2,3,3-tetrafluoro-N-methyl-N-[(2,3,5-trifluorophenyl)methyl]butanamide (PubChem CID 131997492) has the molecular formula C12H10F7NO and a molecular weight of 317.20 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-N-methyl-N-[(2,3,5-trifluorophenyl)methyl]butanamide.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-N-methyl-N-[(2,3,5-trifluorophenyl)methyl]butanamide
PubChem CID131997492
Molecular FormulaC12H10F7NO
Molecular Weight317.20 g/mol
Exact Mass317.07
IUPAC Name2,2,3,3-tetrafluoro-N-methyl-N-[(2,3,5-trifluorophenyl)methyl]butanamide
SMILESCN(Cc1cc(F)cc(F)c1F)C(=O)C(F)(F)C(C)(F)F
InChIInChI=1S/C12H10F7NO/c1-11(16,17)12(18,19)10(21)20(2)5-6-3-7(13)4-8(14)9(6)15/h3-4H,5H2,1-2H3
InChIKeyUYCTVUJCTGNHJX-UHFFFAOYSA-N
XLogP3.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,2,2-trimethyl-N-[(2,3,5-trifluorophenyl)methyl]propanamide
CID 121446878
N-[(2,4-difluorophenyl)methyl]-N,2,2-trimethylpropanamide
CID 60725238
2-cyano-N-[(2,4-difluorophenyl)methyl]-N,2-dimethylpropanamide
CID 115175159
N-[(5-chloro-2-fluorophenyl)methyl]-2-hydroxy-N,2-dimethylpropanamide
CID 115178864
N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2-(methylamino)propanamide
CID 115165774
(2R)-2-amino-N-[(2,4-difluorophenyl)methyl]-N,3,3-trimethylbutanamide
CID 103929162
N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,2-dimethylpropanamide
CID 115178878
2-methyl-1-(2,3,5-trifluorophenyl)propan-2-amine
CID 117112050
methane;N-methoxy-N-methyl-2-(2,3,5-trifluorophenyl)acetamide;1-(2,3,5-trifluorophenyl)propan-2-one
CID 157217535
N-[(2,5-difluorophenyl)methyl]-N-methyl-2-(methylamino)acetamide
CID 115151954
(2-tert-butyl-3,5-difluorophenyl)methanol
CID 166835720
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide
CID 115154702

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-N-methyl-N-[(2,3,5-trifluorophenyl)methyl]butanamide?
The IUPAC name of 2,2,3,3-tetrafluoro-N-methyl-N-[(2,3,5-trifluorophenyl)methyl]butanamide (CID 131997492) is 2,2,3,3-tetrafluoro-N-methyl-N-[(2,3,5-trifluorophenyl)methyl]butanamide.
What is the SMILES notation for 2,2,3,3-tetrafluoro-N-methyl-N-[(2,3,5-trifluorophenyl)methyl]butanamide?
The canonical SMILES for 2,2,3,3-tetrafluoro-N-methyl-N-[(2,3,5-trifluorophenyl)methyl]butanamide is CN(Cc1cc(F)cc(F)c1F)C(=O)C(F)(F)C(C)(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoro-N-methyl-N-[(2,3,5-trifluorophenyl)methyl]butanamide?
The InChIKey is UYCTVUJCTGNHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F7NO/c1-11(16,17)12(18,19)10(21)20(2)5-6-3-7(13)4-8(14)9(6)15/h3-4H,5H2,1-2H3.
What are the key properties of 2,2,3,3-tetrafluoro-N-methyl-N-[(2,3,5-trifluorophenyl)methyl]butanamide?
2,2,3,3-tetrafluoro-N-methyl-N-[(2,3,5-trifluorophenyl)methyl]butanamide has a molecular weight of 317.20 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-N-methyl-N-[(2,3,5-trifluorophenyl)methyl]butanamide is sourced from PubChem (CID 131997492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).