benzyl (NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]carbamate

C16H12F3NO2 — CID 135075983

IUPACbenzyl (NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]carbamate
SMILESO=C(/N=C/c1ccc(C(F)(F)F)cc1)OCc1ccccc1
InChIInChI=1S/C16H12F3NO2/c17-16(18,19)14-8-6-12(7-9-14)10-20-15(21)22-11-13-4-2-1-3-5-13/h1-10H,11H2/b20-10+
InChIKeyXMKMEVFGCQAZHB-KEBDBYFISA-N
MW307.27 g/mol
LogP4.46
Rot. Bonds3

About benzyl (NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]carbamate

benzyl (NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]carbamate (PubChem CID 135075983) has the molecular formula C16H12F3NO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is benzyl (NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]carbamate
PubChem CID135075983
Molecular FormulaC16H12F3NO2
Molecular Weight307.27 g/mol
Exact Mass307.08
IUPAC Namebenzyl (NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]carbamate
SMILESO=C(/N=C/c1ccc(C(F)(F)F)cc1)OCc1ccccc1
InChIInChI=1S/C16H12F3NO2/c17-16(18,19)14-8-6-12(7-9-14)10-20-15(21)22-11-13-4-2-1-3-5-13/h1-10H,11H2/b20-10+
InChIKeyXMKMEVFGCQAZHB-KEBDBYFISA-N
XLogP4.46
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]carbamate?
The IUPAC name of benzyl (NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]carbamate (CID 135075983) is benzyl (NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]carbamate.
What is the SMILES notation for benzyl (NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]carbamate?
The canonical SMILES for benzyl (NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]carbamate is O=C(/N=C/c1ccc(C(F)(F)F)cc1)OCc1ccccc1.
What is the InChIKey of benzyl (NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]carbamate?
The InChIKey is XMKMEVFGCQAZHB-KEBDBYFISA-N. The full InChI is InChI=1S/C16H12F3NO2/c17-16(18,19)14-8-6-12(7-9-14)10-20-15(21)22-11-13-4-2-1-3-5-13/h1-10H,11H2/b20-10+.
What are the key properties of benzyl (NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]carbamate?
benzyl (NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]carbamate has a molecular weight of 307.27 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]carbamate is sourced from PubChem (CID 135075983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).