methyl N-[3-[4-(trifluoromethyl)phenyl]iminopentanoyl]carbamate

C14H15F3N2O3 — CID 91346196

IUPACmethyl N-[3-[4-(trifluoromethyl)phenyl]iminopentanoyl]carbamate
SMILESCC/C(CC(=O)NC(=O)OC)=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3N2O3/c1-3-10(8-12(20)19-13(21)22-2)18-11-6-4-9(5-7-11)14(15,16)17/h4-7H,3,8H2,1-2H3,(H,19,20,21)/b18-10+
InChIKeyUHOTUUATEPGHID-VCHYOVAHSA-N
MW316.28 g/mol
LogP3.46
Rot. Bonds4

About methyl N-[3-[4-(trifluoromethyl)phenyl]iminopentanoyl]carbamate

methyl N-[3-[4-(trifluoromethyl)phenyl]iminopentanoyl]carbamate (PubChem CID 91346196) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is methyl N-[3-[4-(trifluoromethyl)phenyl]iminopentanoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[4-(trifluoromethyl)phenyl]iminopentanoyl]carbamate
PubChem CID91346196
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Namemethyl N-[3-[4-(trifluoromethyl)phenyl]iminopentanoyl]carbamate
SMILESCC/C(CC(=O)NC(=O)OC)=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3N2O3/c1-3-10(8-12(20)19-13(21)22-2)18-11-6-4-9(5-7-11)14(15,16)17/h4-7H,3,8H2,1-2H3,(H,19,20,21)/b18-10+
InChIKeyUHOTUUATEPGHID-VCHYOVAHSA-N
XLogP3.46
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(propan-2-ylideneamino) N-[4-(trifluoromethyl)phenyl]carbamate
CID 2726403
Methyl 5,5,5-trifluoro-4-(p-tolylimino)pentanoate
CID 46192350
ethyl N-[2-cyano-3-[2-fluoro-4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate
CID 53866257
ethyl N-[2-cyano-3-(2-fluoro-4-methylphenyl)iminopropanoyl]carbamate
CID 54426995
ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate
CID 54483191
ethyl N-[2-cyano-3-[4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate
CID 54483564
ethyl N-[2-cyano-3-[2-(trifluoromethyl)phenyl]iminopropanoyl]carbamate
CID 54489918
methyl N-[(E)-3-[4-(trifluoromethyl)anilino]pent-2-enoyl]carbamate
CID 57888508
methyl N-[3-[4-(trifluoromethyl)anilino]pent-2-enoyl]carbamate
CID 67745054
Ethyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate
CID 90706904
Methyl 3-[4-(trifluoromethyl)phenyl]iminopentanoate
CID 90846781
Methyl 3-[4-(trifluoromethyl)phenyl]iminobutanoate
CID 91518282

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[4-(trifluoromethyl)phenyl]iminopentanoyl]carbamate?
The IUPAC name of methyl N-[3-[4-(trifluoromethyl)phenyl]iminopentanoyl]carbamate (CID 91346196) is methyl N-[3-[4-(trifluoromethyl)phenyl]iminopentanoyl]carbamate.
What is the SMILES notation for methyl N-[3-[4-(trifluoromethyl)phenyl]iminopentanoyl]carbamate?
The canonical SMILES for methyl N-[3-[4-(trifluoromethyl)phenyl]iminopentanoyl]carbamate is CC/C(CC(=O)NC(=O)OC)=N\c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl N-[3-[4-(trifluoromethyl)phenyl]iminopentanoyl]carbamate?
The InChIKey is UHOTUUATEPGHID-VCHYOVAHSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-3-10(8-12(20)19-13(21)22-2)18-11-6-4-9(5-7-11)14(15,16)17/h4-7H,3,8H2,1-2H3,(H,19,20,21)/b18-10+.
What are the key properties of methyl N-[3-[4-(trifluoromethyl)phenyl]iminopentanoyl]carbamate?
methyl N-[3-[4-(trifluoromethyl)phenyl]iminopentanoyl]carbamate has a molecular weight of 316.28 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[4-(trifluoromethyl)phenyl]iminopentanoyl]carbamate is sourced from PubChem (CID 91346196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).