N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine

C12H17FN2 — CID 77110788

IUPACN'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine
SMILESCCN(CC=CCN)c1cccc(F)c1
InChIInChI=1S/C12H17FN2/c1-2-15(9-4-3-8-14)12-7-5-6-11(13)10-12/h3-7,10H,2,8-9,14H2,1H3
InChIKeyNYCLRRVMDCMUTL-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.17
Rot. Bonds5

About N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine

N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine (PubChem CID 77110788) has the molecular formula C12H17FN2 and a molecular weight of 208.28 g/mol. Its IUPAC name is N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine
PubChem CID77110788
Molecular FormulaC12H17FN2
Molecular Weight208.28 g/mol
Exact Mass208.14
IUPAC NameN'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine
SMILESCCN(CC=CCN)c1cccc(F)c1
InChIInChI=1S/C12H17FN2/c1-2-15(9-4-3-8-14)12-7-5-6-11(13)10-12/h3-7,10H,2,8-9,14H2,1H3
InChIKeyNYCLRRVMDCMUTL-UHFFFAOYSA-N
XLogP2.17
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-ethyl-N'-(3-fluorophenyl)-N-(4-fluorophenyl)ethane-1,2-diamine
CID 63502026
N-ethyl-3-fluoro-N-(4-methoxybut-2-ynyl)aniline
CID 75390588
2-[(N-ethyl-3-fluoroanilino)methyl]-5-fluoroaniline
CID 64767821
N'-[2-(diethylamino)ethyl]-N'-(3-fluorophenyl)propane-1,3-diamine
CID 43319044
N'-ethyl-N'-(3-fluorophenyl)-1-(4-fluorophenyl)ethane-1,2-diamine
CID 107520614
N-(2,2-dimethoxyethyl)-N-ethyl-3-fluoroaniline
CID 66222968
2-N-ethyl-3-(3-fluorophenyl)-2-methyl-2-N-phenylpropane-1,2-diamine
CID 114831009
5-(N-ethyl-3-fluoroanilino)-2,2-dimethylpentanethioamide
CID 65259841
N-tert-butyl-N'-ethyl-N'-(3-fluorophenyl)butane-1,4-diamine
CID 62428482
1-(N-ethyl-3-fluoroanilino)pentan-2-ol
CID 62044327
2-ethyl-N'-(3-fluorophenyl)-N',2-dimethylpropane-1,3-diamine
CID 62259102
1-[ethyl(sulfamoyl)amino]-3-fluorobenzene
CID 112686124

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine?
The IUPAC name of N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine (CID 77110788) is N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine.
What is the SMILES notation for N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine?
The canonical SMILES for N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine is CCN(CC=CCN)c1cccc(F)c1.
What is the InChIKey of N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine?
The InChIKey is NYCLRRVMDCMUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2/c1-2-15(9-4-3-8-14)12-7-5-6-11(13)10-12/h3-7,10H,2,8-9,14H2,1H3.
What are the key properties of N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine?
N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine has a molecular weight of 208.28 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine is sourced from PubChem (CID 77110788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).