N-[1-(3,4-difluorophenyl)ethyl]but-3-en-2-amine

C12H15F2N — CID 115728047

IUPACN-[1-(3,4-difluorophenyl)ethyl]but-3-en-2-amine
SMILESC=CC(C)NC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2N/c1-4-8(2)15-9(3)10-5-6-11(13)12(14)7-10/h4-9,15H,1H2,2-3H3
InChIKeyINUIIBOEAOXMNC-UHFFFAOYSA-N
MW211.25 g/mol
LogP3.19
Rot. Bonds4

About N-[1-(3,4-difluorophenyl)ethyl]but-3-en-2-amine

N-[1-(3,4-difluorophenyl)ethyl]but-3-en-2-amine (PubChem CID 115728047) has the molecular formula C12H15F2N and a molecular weight of 211.25 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]but-3-en-2-amine.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]but-3-en-2-amine
PubChem CID115728047
Molecular FormulaC12H15F2N
Molecular Weight211.25 g/mol
Exact Mass211.12
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]but-3-en-2-amine
SMILESC=CC(C)NC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2N/c1-4-8(2)15-9(3)10-5-6-11(13)12(14)7-10/h4-9,15H,1H2,2-3H3
InChIKeyINUIIBOEAOXMNC-UHFFFAOYSA-N
XLogP3.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-3-en-2-amine
CID 115727846
N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutan-2-amine
CID 43131289
4-[1-[1-(3,4-difluorophenyl)ethylamino]ethyl]phenol
CID 43680984
5-[1-(but-3-en-2-ylamino)ethyl]benzene-1,3-diol
CID 107707220
(1R)-N-[1-(3,4-difluorophenyl)ethyl]-1-(3-fluorophenyl)ethanamine
CID 81368634
(1S)-N-[1-(3,4-difluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine
CID 81367859
3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol
CID 79145040
N-[1-(2-chlorophenyl)ethyl]-1-(3,4-difluorophenyl)ethanamine
CID 43080283
3-[1-(3,4-difluorophenyl)ethylamino]-4-methylpentan-1-ol
CID 103717148
1-(3,4-difluorophenyl)-N-[1-(2,4-dimethylphenyl)ethyl]ethanamine
CID 43680989
N-[1-(3,4-difluorophenyl)ethyl]-1-(4-fluorophenyl)propan-2-amine
CID 63008182
N-[1-(3,4-difluorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine
CID 115668175

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]but-3-en-2-amine?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]but-3-en-2-amine (CID 115728047) is N-[1-(3,4-difluorophenyl)ethyl]but-3-en-2-amine.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]but-3-en-2-amine?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]but-3-en-2-amine is C=CC(C)NC(C)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]but-3-en-2-amine?
The InChIKey is INUIIBOEAOXMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N/c1-4-8(2)15-9(3)10-5-6-11(13)12(14)7-10/h4-9,15H,1H2,2-3H3.
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]but-3-en-2-amine?
N-[1-(3,4-difluorophenyl)ethyl]but-3-en-2-amine has a molecular weight of 211.25 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]but-3-en-2-amine is sourced from PubChem (CID 115728047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).