N-ethyl-2-[(1Z,3E)-5-fluoro-3-iodo-2-phenylmethoxyhexa-1,3,5-trienyl]cyclopropan-1-amine

C18H21FINO — CID 137402745

IUPACN-ethyl-2-[(1Z,3E)-5-fluoro-3-iodo-2-phenylmethoxyhexa-1,3,5-trienyl]cyclopropan-1-amine
SMILESC=C(F)/C=C(I)\C(=C\C1CC1NCC)OCc1ccccc1
InChIInChI=1S/C18H21FINO/c1-3-21-17-10-15(17)11-18(16(20)9-13(2)19)22-12-14-7-5-4-6-8-14/h4-9,11,15,17,21H,2-3,10,12H2,1H3/b16-9+,18-11-
InChIKeyHREVNZLKAXNNJO-XKUDZPGJSA-N
MW413.27 g/mol
LogP4.89
Rot. Bonds8

About N-ethyl-2-[(1Z,3E)-5-fluoro-3-iodo-2-phenylmethoxyhexa-1,3,5-trienyl]cyclopropan-1-amine

N-ethyl-2-[(1Z,3E)-5-fluoro-3-iodo-2-phenylmethoxyhexa-1,3,5-trienyl]cyclopropan-1-amine (PubChem CID 137402745) has the molecular formula C18H21FINO and a molecular weight of 413.27 g/mol. Its IUPAC name is N-ethyl-2-[(1Z,3E)-5-fluoro-3-iodo-2-phenylmethoxyhexa-1,3,5-trienyl]cyclopropan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-[(1Z,3E)-5-fluoro-3-iodo-2-phenylmethoxyhexa-1,3,5-trienyl]cyclopropan-1-amine
PubChem CID137402745
Molecular FormulaC18H21FINO
Molecular Weight413.27 g/mol
Exact Mass413.07
IUPAC NameN-ethyl-2-[(1Z,3E)-5-fluoro-3-iodo-2-phenylmethoxyhexa-1,3,5-trienyl]cyclopropan-1-amine
SMILESC=C(F)/C=C(I)\C(=C\C1CC1NCC)OCc1ccccc1
InChIInChI=1S/C18H21FINO/c1-3-21-17-10-15(17)11-18(16(20)9-13(2)19)22-12-14-7-5-4-6-8-14/h4-9,11,15,17,21H,2-3,10,12H2,1H3/b16-9+,18-11-
InChIKeyHREVNZLKAXNNJO-XKUDZPGJSA-N
XLogP4.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-ethyl-2-[(1Z,3E)-5-fluoro-3-iodo-2-phenylmethoxyhexa-1,3,5-trienyl]cyclopropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(1Z,3E)-5-fluoro-3-iodo-2-phenylmethoxyhexa-1,3,5-trienyl]cyclopropan-1-amine?
The IUPAC name of N-ethyl-2-[(1Z,3E)-5-fluoro-3-iodo-2-phenylmethoxyhexa-1,3,5-trienyl]cyclopropan-1-amine (CID 137402745) is N-ethyl-2-[(1Z,3E)-5-fluoro-3-iodo-2-phenylmethoxyhexa-1,3,5-trienyl]cyclopropan-1-amine.
What is the SMILES notation for N-ethyl-2-[(1Z,3E)-5-fluoro-3-iodo-2-phenylmethoxyhexa-1,3,5-trienyl]cyclopropan-1-amine?
The canonical SMILES for N-ethyl-2-[(1Z,3E)-5-fluoro-3-iodo-2-phenylmethoxyhexa-1,3,5-trienyl]cyclopropan-1-amine is C=C(F)/C=C(I)\C(=C\C1CC1NCC)OCc1ccccc1.
What is the InChIKey of N-ethyl-2-[(1Z,3E)-5-fluoro-3-iodo-2-phenylmethoxyhexa-1,3,5-trienyl]cyclopropan-1-amine?
The InChIKey is HREVNZLKAXNNJO-XKUDZPGJSA-N. The full InChI is InChI=1S/C18H21FINO/c1-3-21-17-10-15(17)11-18(16(20)9-13(2)19)22-12-14-7-5-4-6-8-14/h4-9,11,15,17,21H,2-3,10,12H2,1H3/b16-9+,18-11-.
What are the key properties of N-ethyl-2-[(1Z,3E)-5-fluoro-3-iodo-2-phenylmethoxyhexa-1,3,5-trienyl]cyclopropan-1-amine?
N-ethyl-2-[(1Z,3E)-5-fluoro-3-iodo-2-phenylmethoxyhexa-1,3,5-trienyl]cyclopropan-1-amine has a molecular weight of 413.27 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(1Z,3E)-5-fluoro-3-iodo-2-phenylmethoxyhexa-1,3,5-trienyl]cyclopropan-1-amine is sourced from PubChem (CID 137402745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).