1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-benzamido-3,3-dimethylbutanoate

C16H17F6NO3 — CID 132837205

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-benzamido-3,3-dimethylbutanoate
SMILESCC(C)(C)[C@H](NC(=O)c1ccccc1)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H17F6NO3/c1-14(2,3)10(23-11(24)9-7-5-4-6-8-9)12(25)26-13(15(17,18)19)16(20,21)22/h4-8,10,13H,1-3H3,(H,23,24)/t10-/m1/s1
InChIKeyZAFRVSDMAKAPAV-SNVBAGLBSA-N
MW385.30 g/mol
LogP3.87
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-benzamido-3,3-dimethylbutanoate

1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-benzamido-3,3-dimethylbutanoate (PubChem CID 132837205) has the molecular formula C16H17F6NO3 and a molecular weight of 385.30 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-benzamido-3,3-dimethylbutanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-benzamido-3,3-dimethylbutanoate
PubChem CID132837205
Molecular FormulaC16H17F6NO3
Molecular Weight385.30 g/mol
Exact Mass385.11
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-benzamido-3,3-dimethylbutanoate
SMILESCC(C)(C)[C@H](NC(=O)c1ccccc1)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H17F6NO3/c1-14(2,3)10(23-11(24)9-7-5-4-6-8-9)12(25)26-13(15(17,18)19)16(20,21)22/h4-8,10,13H,1-3H3,(H,23,24)/t10-/m1/s1
InChIKeyZAFRVSDMAKAPAV-SNVBAGLBSA-N
XLogP3.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]benzamide
CID 101120746
methyl 3-amino-2-benzamido-3-methylbutanoate
CID 123291153
methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate
CID 12042653
N-(1-amino-2,2-dimethylpropyl)benzamide;hydrochloride
CID 18770587
methyl 2-benzamido-3-[(3-benzamido-4-methoxy-2-methyl-4-oxobutan-2-yl)trisulfanyl]-3-methylbutanoate
CID 132564672
N-[(1R)-2,2-dimethyl-1-phenylpropyl]benzamide
CID 51940794
methyl (2S)-4,4-difluoro-3-hydroxy-3-methyl-2-[(4-phenylbenzoyl)amino]butanoate
CID 138705990
(2R)-3,3-dimethyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 103926700
diethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate
CID 51669902
O-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate
CID 141224381
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
(2R,3R)-3-benzamido-4,4,4-trifluoro-2-methyl-2-triethylsilyloxybutanoic acid
CID 68945008

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-benzamido-3,3-dimethylbutanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-benzamido-3,3-dimethylbutanoate (CID 132837205) is 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-benzamido-3,3-dimethylbutanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-benzamido-3,3-dimethylbutanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-benzamido-3,3-dimethylbutanoate is CC(C)(C)[C@H](NC(=O)c1ccccc1)C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-benzamido-3,3-dimethylbutanoate?
The InChIKey is ZAFRVSDMAKAPAV-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H17F6NO3/c1-14(2,3)10(23-11(24)9-7-5-4-6-8-9)12(25)26-13(15(17,18)19)16(20,21)22/h4-8,10,13H,1-3H3,(H,23,24)/t10-/m1/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-benzamido-3,3-dimethylbutanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-benzamido-3,3-dimethylbutanoate has a molecular weight of 385.30 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-benzamido-3,3-dimethylbutanoate is sourced from PubChem (CID 132837205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).