(E)-N-[1-(4-chloro-3-fluorophenyl)ethyl]pent-3-en-1-amine

C13H17ClFN — CID 115890259

IUPAC(E)-N-[1-(4-chloro-3-fluorophenyl)ethyl]pent-3-en-1-amine
SMILESC/C=C/CCNC(C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H17ClFN/c1-3-4-5-8-16-10(2)11-6-7-12(14)13(15)9-11/h3-4,6-7,9-10,16H,5,8H2,1-2H3/b4-3+
InChIKeySJKSJZYQNMCVEQ-ONEGZZNKSA-N
MW241.74 g/mol
LogP4.10
Rot. Bonds5

About (E)-N-[1-(4-chloro-3-fluorophenyl)ethyl]pent-3-en-1-amine

(E)-N-[1-(4-chloro-3-fluorophenyl)ethyl]pent-3-en-1-amine (PubChem CID 115890259) has the molecular formula C13H17ClFN and a molecular weight of 241.74 g/mol. Its IUPAC name is (E)-N-[1-(4-chloro-3-fluorophenyl)ethyl]pent-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-[1-(4-chloro-3-fluorophenyl)ethyl]pent-3-en-1-amine
PubChem CID115890259
Molecular FormulaC13H17ClFN
Molecular Weight241.74 g/mol
Exact Mass241.10
IUPAC Name(E)-N-[1-(4-chloro-3-fluorophenyl)ethyl]pent-3-en-1-amine
SMILESC/C=C/CCNC(C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H17ClFN/c1-3-4-5-8-16-10(2)11-6-7-12(14)13(15)9-11/h3-4,6-7,9-10,16H,5,8H2,1-2H3/b4-3+
InChIKeySJKSJZYQNMCVEQ-ONEGZZNKSA-N
XLogP4.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

N-[1-(4-chloro-3-fluorophenyl)ethyl]but-3-en-1-amine
CID 115901843
(E)-N-[1-(4-chlorophenyl)ethyl]pent-3-en-1-amine
CID 115890056
N-[1-(4-chloro-3-fluorophenyl)ethyl]decan-1-amine
CID 83059630
5-[1-(4-chloro-3-fluorophenyl)ethylamino]pentan-1-ol
CID 103914694
N-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 82994703
1-(4-chloro-3-fluorophenyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 82889677
1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 82994637
N-[(4-chloro-3-fluorophenyl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 63420735
N-[1-(4-chloro-3-fluorophenyl)ethyl]-2,3,3-trimethylbutan-1-amine
CID 83141596
(E)-N-[1-(2-chlorophenyl)ethyl]pent-3-en-1-amine
CID 115677066
N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]hydroxylamine
CID 130054500
N-[1-(4-chloro-3-fluorophenyl)ethyl]propan-2-amine
CID 59146352

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(4-chloro-3-fluorophenyl)ethyl]pent-3-en-1-amine?
The IUPAC name of (E)-N-[1-(4-chloro-3-fluorophenyl)ethyl]pent-3-en-1-amine (CID 115890259) is (E)-N-[1-(4-chloro-3-fluorophenyl)ethyl]pent-3-en-1-amine.
What is the SMILES notation for (E)-N-[1-(4-chloro-3-fluorophenyl)ethyl]pent-3-en-1-amine?
The canonical SMILES for (E)-N-[1-(4-chloro-3-fluorophenyl)ethyl]pent-3-en-1-amine is C/C=C/CCNC(C)c1ccc(Cl)c(F)c1.
What is the InChIKey of (E)-N-[1-(4-chloro-3-fluorophenyl)ethyl]pent-3-en-1-amine?
The InChIKey is SJKSJZYQNMCVEQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H17ClFN/c1-3-4-5-8-16-10(2)11-6-7-12(14)13(15)9-11/h3-4,6-7,9-10,16H,5,8H2,1-2H3/b4-3+.
What are the key properties of (E)-N-[1-(4-chloro-3-fluorophenyl)ethyl]pent-3-en-1-amine?
(E)-N-[1-(4-chloro-3-fluorophenyl)ethyl]pent-3-en-1-amine has a molecular weight of 241.74 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(4-chloro-3-fluorophenyl)ethyl]pent-3-en-1-amine is sourced from PubChem (CID 115890259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).