4-[[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]methyl]benzamide

C16H13F5N2O — CID 124616764

IUPAC4-[[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]methyl]benzamide
SMILESNC(=O)c1ccc(CN[C@@H](c2c(F)cccc2F)C(F)(F)F)cc1
InChIInChI=1S/C16H13F5N2O/c17-11-2-1-3-12(18)13(11)14(16(19,20)21)23-8-9-4-6-10(7-5-9)15(22)24/h1-7,14,23H,8H2,(H2,22,24)/t14-/m0/s1
InChIKeyMXNIKGBHFPEIBP-AWEZNQCLSA-N
MW344.28 g/mol
LogP3.46
Rot. Bonds5

About 4-[[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]methyl]benzamide

4-[[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]methyl]benzamide (PubChem CID 124616764) has the molecular formula C16H13F5N2O and a molecular weight of 344.28 g/mol. Its IUPAC name is 4-[[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]methyl]benzamide
PubChem CID124616764
Molecular FormulaC16H13F5N2O
Molecular Weight344.28 g/mol
Exact Mass344.09
IUPAC Name4-[[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]methyl]benzamide
SMILESNC(=O)c1ccc(CN[C@@H](c2c(F)cccc2F)C(F)(F)F)cc1
InChIInChI=1S/C16H13F5N2O/c17-11-2-1-3-12(18)13(11)14(16(19,20)21)23-8-9-4-6-10(7-5-9)15(22)24/h1-7,14,23H,8H2,(H2,22,24)/t14-/m0/s1
InChIKeyMXNIKGBHFPEIBP-AWEZNQCLSA-N
XLogP3.46
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-N,N-dimethylacetamide
CID 75518644
3-[[1-(2,6-difluorophenyl)ethylamino]methyl]benzamide
CID 43664738
4-[(dicyclopropylmethylamino)methyl]benzamide
CID 43234872
2-[[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-N-(methylcarbamoyl)acetamide
CID 97346844
methyl 2-[(4-carbamoylphenyl)methylamino]propanoate
CID 60781943
4-[(2-cyano-3-fluoroanilino)methyl]benzamide
CID 43399540
4-[(2-fluoro-6-nitroanilino)methyl]benzamide
CID 81306059
4-[(1-phenylpropan-2-ylamino)methyl]benzamide
CID 63012099
4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]benzamide
CID 103766364
4-[[1-(3-hydroxyphenyl)ethylamino]methyl]benzamide
CID 43791628
4-[(2,4,5-trifluoroanilino)methyl]benzamide
CID 62815712
4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzamide
CID 60674315

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]methyl]benzamide (CID 124616764) is 4-[[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]methyl]benzamide is NC(=O)c1ccc(CN[C@@H](c2c(F)cccc2F)C(F)(F)F)cc1.
What is the InChIKey of 4-[[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]methyl]benzamide?
The InChIKey is MXNIKGBHFPEIBP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13F5N2O/c17-11-2-1-3-12(18)13(11)14(16(19,20)21)23-8-9-4-6-10(7-5-9)15(22)24/h1-7,14,23H,8H2,(H2,22,24)/t14-/m0/s1.
What are the key properties of 4-[[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]methyl]benzamide?
4-[[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]methyl]benzamide has a molecular weight of 344.28 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]methyl]benzamide is sourced from PubChem (CID 124616764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).