methyl N-[(E)-(1-fluoro-4-phenylbutan-2-ylidene)amino]carbamate

C12H15FN2O2 — CID 71813214

IUPACmethyl N-[(E)-(1-fluoro-4-phenylbutan-2-ylidene)amino]carbamate
SMILESCOC(=O)N/N=C(/CF)CCc1ccccc1
InChIInChI=1S/C12H15FN2O2/c1-17-12(16)15-14-11(9-13)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16)/b14-11+
InChIKeyCTJFCBMNYONWOA-SDNWHVSQSA-N
MW238.26 g/mol
LogP2.30
Rot. Bonds5

About methyl N-[(E)-(1-fluoro-4-phenylbutan-2-ylidene)amino]carbamate

methyl N-[(E)-(1-fluoro-4-phenylbutan-2-ylidene)amino]carbamate (PubChem CID 71813214) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is methyl N-[(E)-(1-fluoro-4-phenylbutan-2-ylidene)amino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-(1-fluoro-4-phenylbutan-2-ylidene)amino]carbamate
PubChem CID71813214
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Namemethyl N-[(E)-(1-fluoro-4-phenylbutan-2-ylidene)amino]carbamate
SMILESCOC(=O)N/N=C(/CF)CCc1ccccc1
InChIInChI=1S/C12H15FN2O2/c1-17-12(16)15-14-11(9-13)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16)/b14-11+
InChIKeyCTJFCBMNYONWOA-SDNWHVSQSA-N
XLogP2.30
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(Z)-4-phenylbutan-2-ylideneamino]carbamate
CID 9075450
3-phenyl-N-[(E)-1-phenylbutan-2-ylideneamino]propanamide
CID 6074409
phenyl (1E)-N-(methoxycarbonylamino)-2-phenylethanimidothioate
CID 86742732
methyl N-[4-(4-hydroxyphenyl)butan-2-ylideneamino]carbamate
CID 91941877
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
2-(hydroxyhydrazinylidene)-4-phenylbutanoic acid
CID 57264383
ethyl N-(3-phenylpropanoyl)carbamate
CID 141071661
methyl N-[(Z)-1-phenylhexadecylideneamino]carbamate
CID 127261696
(6-phenylhexan-3-ylideneamino)urea
CID 2750652
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
methyl [(E)-[(E)-1-phenyloct-6-en-3-ylidene]amino] carbonate
CID 11311896

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-(1-fluoro-4-phenylbutan-2-ylidene)amino]carbamate?
The IUPAC name of methyl N-[(E)-(1-fluoro-4-phenylbutan-2-ylidene)amino]carbamate (CID 71813214) is methyl N-[(E)-(1-fluoro-4-phenylbutan-2-ylidene)amino]carbamate.
What is the SMILES notation for methyl N-[(E)-(1-fluoro-4-phenylbutan-2-ylidene)amino]carbamate?
The canonical SMILES for methyl N-[(E)-(1-fluoro-4-phenylbutan-2-ylidene)amino]carbamate is COC(=O)N/N=C(/CF)CCc1ccccc1.
What is the InChIKey of methyl N-[(E)-(1-fluoro-4-phenylbutan-2-ylidene)amino]carbamate?
The InChIKey is CTJFCBMNYONWOA-SDNWHVSQSA-N. The full InChI is InChI=1S/C12H15FN2O2/c1-17-12(16)15-14-11(9-13)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16)/b14-11+.
What are the key properties of methyl N-[(E)-(1-fluoro-4-phenylbutan-2-ylidene)amino]carbamate?
methyl N-[(E)-(1-fluoro-4-phenylbutan-2-ylidene)amino]carbamate has a molecular weight of 238.26 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-(1-fluoro-4-phenylbutan-2-ylidene)amino]carbamate is sourced from PubChem (CID 71813214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).