N-[(4-chloro-3-fluorophenyl)methyl]pent-4-en-2-amine

C12H15ClFN — CID 115633062

IUPACN-[(4-chloro-3-fluorophenyl)methyl]pent-4-en-2-amine
SMILESC=CCC(C)NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H15ClFN/c1-3-4-9(2)15-8-10-5-6-11(13)12(14)7-10/h3,5-7,9,15H,1,4,8H2,2H3
InChIKeyLQKOLYOYHOAWKH-UHFFFAOYSA-N
MW227.71 g/mol
LogP3.53
Rot. Bonds5

About N-[(4-chloro-3-fluorophenyl)methyl]pent-4-en-2-amine

N-[(4-chloro-3-fluorophenyl)methyl]pent-4-en-2-amine (PubChem CID 115633062) has the molecular formula C12H15ClFN and a molecular weight of 227.71 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]pent-4-en-2-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]pent-4-en-2-amine
PubChem CID115633062
Molecular FormulaC12H15ClFN
Molecular Weight227.71 g/mol
Exact Mass227.09
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]pent-4-en-2-amine
SMILESC=CCC(C)NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H15ClFN/c1-3-4-9(2)15-8-10-5-6-11(13)12(14)7-10/h3,5-7,9,15H,1,4,8H2,2H3
InChIKeyLQKOLYOYHOAWKH-UHFFFAOYSA-N
XLogP3.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.71
LogP ≤ 53.53
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

4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-2-amine
CID 107887543
N-[(5-chloro-2-fluorophenyl)methyl]pent-4-en-2-amine
CID 115762436
N-[(3-fluorophenyl)methyl]pent-4-en-2-amine
CID 115633143
1-N-tert-butyl-2-N-[(4-chloro-3-fluorophenyl)methyl]propane-1,2-diamine
CID 107987670
N-[(4-bromo-3-methylphenyl)methyl]pent-4-en-2-amine
CID 115668235
(1R)-1-(4-bromophenyl)-N-[(4-chloro-3-fluorophenyl)methyl]ethanamine
CID 78921742
N-[(3,4-difluorophenyl)methyl]hex-5-en-2-amine
CID 104581930
1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine
CID 106353720
N-[(4-chloro-3-fluorophenyl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 63420735
(1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-phenylethanamine
CID 78950457
(1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81357069
N-[(4-phenylphenyl)methyl]pent-4-en-2-amine
CID 115633215

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]pent-4-en-2-amine?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]pent-4-en-2-amine (CID 115633062) is N-[(4-chloro-3-fluorophenyl)methyl]pent-4-en-2-amine.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]pent-4-en-2-amine?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]pent-4-en-2-amine is C=CCC(C)NCc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]pent-4-en-2-amine?
The InChIKey is LQKOLYOYHOAWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN/c1-3-4-9(2)15-8-10-5-6-11(13)12(14)7-10/h3,5-7,9,15H,1,4,8H2,2H3.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]pent-4-en-2-amine?
N-[(4-chloro-3-fluorophenyl)methyl]pent-4-en-2-amine has a molecular weight of 227.71 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]pent-4-en-2-amine is sourced from PubChem (CID 115633062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).