benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-ylidene]carbamate

C19H13F6NO3 — CID 162604655

IUPACbenzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-ylidene]carbamate
SMILESCC(=NC(=O)OCc1ccccc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13F6NO3/c1-11(26-17(28)29-10-12-5-3-2-4-6-12)16(27)13-7-14(18(20,21)22)9-15(8-13)19(23,24)25/h2-9H,10H2,1H3
InChIKeyNOXAMORGALKDHP-UHFFFAOYSA-N
MW417.31 g/mol
LogP5.70
Rot. Bonds4

About benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-ylidene]carbamate

benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-ylidene]carbamate (PubChem CID 162604655) has the molecular formula C19H13F6NO3 and a molecular weight of 417.31 g/mol. Its IUPAC name is benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-ylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-ylidene]carbamate
PubChem CID162604655
Molecular FormulaC19H13F6NO3
Molecular Weight417.31 g/mol
Exact Mass417.08
IUPAC Namebenzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-ylidene]carbamate
SMILESCC(=NC(=O)OCc1ccccc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13F6NO3/c1-11(26-17(28)29-10-12-5-3-2-4-6-12)16(27)13-7-14(18(20,21)22)9-15(8-13)19(23,24)25/h2-9H,10H2,1H3
InChIKeyNOXAMORGALKDHP-UHFFFAOYSA-N
XLogP5.70
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.31
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
ethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate
CID 57304810
methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate
CID 15287714
benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate
CID 10472737
1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxyethenamine
CID 57100784
benzyl (3R)-3-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxobutanoate
CID 58120011
1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylmethoxyethanone
CID 146008767
benzyl 3-tert-butylbenzoate
CID 59132221
dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 10503338
benzyl (NZ)-N-[(3R)-3-hydroxy-3-methyl-4-oxo-1-phenylpentylidene]carbamate
CID 177423716
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
[3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 123792334

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-ylidene]carbamate?
The IUPAC name of benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-ylidene]carbamate (CID 162604655) is benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-ylidene]carbamate.
What is the SMILES notation for benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-ylidene]carbamate?
The canonical SMILES for benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-ylidene]carbamate is CC(=NC(=O)OCc1ccccc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-ylidene]carbamate?
The InChIKey is NOXAMORGALKDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6NO3/c1-11(26-17(28)29-10-12-5-3-2-4-6-12)16(27)13-7-14(18(20,21)22)9-15(8-13)19(23,24)25/h2-9H,10H2,1H3.
What are the key properties of benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-ylidene]carbamate?
benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-ylidene]carbamate has a molecular weight of 417.31 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-ylidene]carbamate is sourced from PubChem (CID 162604655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).