hept-6-enyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate

C16H20F3NO3 — CID 170199403

IUPAChept-6-enyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESC=CCCCCCOC(=O)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H20F3NO3/c1-2-3-4-5-6-10-22-15(21)20-12-13-8-7-9-14(11-13)23-16(17,18)19/h2,7-9,11H,1,3-6,10,12H2,(H,20,21)
InChIKeyHWIIJJRPKUACCN-UHFFFAOYSA-N
MW331.33 g/mol
LogP4.56
Rot. Bonds9

About hept-6-enyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate

hept-6-enyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 170199403) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is hept-6-enyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Namehept-6-enyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
PubChem CID170199403
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Namehept-6-enyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESC=CCCCCCOC(=O)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H20F3NO3/c1-2-3-4-5-6-10-22-15(21)20-12-13-8-7-9-14(11-13)23-16(17,18)19/h2,7-9,11H,1,3-6,10,12H2,(H,20,21)
InChIKeyHWIIJJRPKUACCN-UHFFFAOYSA-N
XLogP4.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate
CID 54000261
but-3-enyl N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]carbamate
CID 59192919
N-[[3-(trifluoromethoxy)phenyl]methyl]hexanamide
CID 118576354
1-ethyl-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 71250825
1-[[3-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea
CID 169150598
1-(3-fluorobut-3-enyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 169150586
2-[3-(trifluoromethoxy)anilino]non-8-enoic acid
CID 66915365
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
2-hydroxyethyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 79346573
2-oxo-4-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide
CID 160603297
N-[3-[[3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-en-2-ylamino]diazenyl]propyl]prop-2-enamide
CID 118638837
2-[2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]acetamide
CID 106236424

Frequently Asked Questions

What is the IUPAC name of hept-6-enyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?
The IUPAC name of hept-6-enyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (CID 170199403) is hept-6-enyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for hept-6-enyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?
The canonical SMILES for hept-6-enyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is C=CCCCCCOC(=O)NCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of hept-6-enyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?
The InChIKey is HWIIJJRPKUACCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-2-3-4-5-6-10-22-15(21)20-12-13-8-7-9-14(11-13)23-16(17,18)19/h2,7-9,11H,1,3-6,10,12H2,(H,20,21).
What are the key properties of hept-6-enyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?
hept-6-enyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 331.33 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-enyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 170199403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).