N-[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide

C16H11F4N3O — CID 113341062

IUPACN-[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
SMILESN#Cc1cc(F)ccc1NCc1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C16H11F4N3O/c17-12-4-5-14(11(7-12)8-21)22-9-10-2-1-3-13(6-10)23-15(24)16(18,19)20/h1-7,22H,9H2,(H,23,24)
InChIKeyBBZLZDFJBDCMHN-UHFFFAOYSA-N
MW337.28 g/mol
LogP3.81
Rot. Bonds4

About N-[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide

N-[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 113341062) has the molecular formula C16H11F4N3O and a molecular weight of 337.28 g/mol. Its IUPAC name is N-[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID113341062
Molecular FormulaC16H11F4N3O
Molecular Weight337.28 g/mol
Exact Mass337.08
IUPAC NameN-[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
SMILESN#Cc1cc(F)ccc1NCc1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C16H11F4N3O/c17-12-4-5-14(11(7-12)8-21)22-9-10-2-1-3-13(6-10)23-15(24)16(18,19)20/h1-7,22H,9H2,(H,23,24)
InChIKeyBBZLZDFJBDCMHN-UHFFFAOYSA-N
XLogP3.81
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile
CID 63674317
N-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide
CID 133285849
N-[3-[(2-ethoxyanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 113225288
N-[3-[(2-chloro-4-fluoro-5-methylanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 112734595
N-[3-[(5-bromo-2-chloroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 113232495
N-[3-[(2,2-dimethylpropylamino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 61167213
5-fluoro-2-[(3-fluoro-4-hydroxyphenyl)methylamino]benzonitrile
CID 103703300
5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile
CID 82014691
N-(2-cyano-4-fluorophenyl)-2-(ethylamino)-2-methylpropanamide
CID 82016198
5-fluoro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 82015763
3-cyano-4-[(3-fluorophenyl)methylamino]benzenesulfonamide
CID 133310631
N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]propanamide
CID 108934568

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide (CID 113341062) is N-[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide is N#Cc1cc(F)ccc1NCc1cccc(NC(=O)C(F)(F)F)c1.
What is the InChIKey of N-[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is BBZLZDFJBDCMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N3O/c17-12-4-5-14(11(7-12)8-21)22-9-10-2-1-3-13(6-10)23-15(24)16(18,19)20/h1-7,22H,9H2,(H,23,24).
What are the key properties of N-[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide?
N-[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 337.28 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 113341062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).