benzyl N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-oxopropan-2-yl]carbamate

C19H18F4N2O4 — CID 42942177

IUPACbenzyl N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)Nc1cc(F)ccc1OCC(F)(F)F
InChIInChI=1S/C19H18F4N2O4/c1-12(24-18(27)28-10-13-5-3-2-4-6-13)17(26)25-15-9-14(20)7-8-16(15)29-11-19(21,22)23/h2-9,12H,10-11H2,1H3,(H,24,27)(H,25,26)
InChIKeyKFXOUBQKLWDEOK-UHFFFAOYSA-N
MW414.36 g/mol
LogP4.02
Rot. Bonds7

About benzyl N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-oxopropan-2-yl]carbamate

benzyl N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 42942177) has the molecular formula C19H18F4N2O4 and a molecular weight of 414.36 g/mol. Its IUPAC name is benzyl N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-oxopropan-2-yl]carbamate
PubChem CID42942177
Molecular FormulaC19H18F4N2O4
Molecular Weight414.36 g/mol
Exact Mass414.12
IUPAC Namebenzyl N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)Nc1cc(F)ccc1OCC(F)(F)F
InChIInChI=1S/C19H18F4N2O4/c1-12(24-18(27)28-10-13-5-3-2-4-6-13)17(26)25-15-9-14(20)7-8-16(15)29-11-19(21,22)23/h2-9,12H,10-11H2,1H3,(H,24,27)(H,25,26)
InChIKeyKFXOUBQKLWDEOK-UHFFFAOYSA-N
XLogP4.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-3-phenylpropanamide
CID 119702544
benzyl N-[(2S,3S)-1-(5-fluoro-2-methylanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611353
benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 23822673
4-amino-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pentanamide
CID 120559676
2-[5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-N-(2-propan-2-ylphenyl)acetamide
CID 24656372
benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate
CID 59848583
[3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 123792334
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 67654801
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 122408174

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-oxopropan-2-yl]carbamate (CID 42942177) is benzyl N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OCc1ccccc1)C(=O)Nc1cc(F)ccc1OCC(F)(F)F.
What is the InChIKey of benzyl N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is KFXOUBQKLWDEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O4/c1-12(24-18(27)28-10-13-5-3-2-4-6-13)17(26)25-15-9-14(20)7-8-16(15)29-11-19(21,22)23/h2-9,12H,10-11H2,1H3,(H,24,27)(H,25,26).
What are the key properties of benzyl N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-oxopropan-2-yl]carbamate?
benzyl N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 414.36 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 42942177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).