1-(3-chloro-2-fluorophenyl)-N,4-dimethylpent-4-en-1-amine

C13H17ClFN — CID 114474819

IUPAC1-(3-chloro-2-fluorophenyl)-N,4-dimethylpent-4-en-1-amine
SMILESC=C(C)CCC(NC)c1cccc(Cl)c1F
InChIInChI=1S/C13H17ClFN/c1-9(2)7-8-12(16-3)10-5-4-6-11(14)13(10)15/h4-6,12,16H,1,7-8H2,2-3H3
InChIKeyROFZHVZVBLSYQF-UHFFFAOYSA-N
MW241.74 g/mol
LogP4.10
Rot. Bonds5

About 1-(3-chloro-2-fluorophenyl)-N,4-dimethylpent-4-en-1-amine

1-(3-chloro-2-fluorophenyl)-N,4-dimethylpent-4-en-1-amine (PubChem CID 114474819) has the molecular formula C13H17ClFN and a molecular weight of 241.74 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N,4-dimethylpent-4-en-1-amine.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-N,4-dimethylpent-4-en-1-amine
PubChem CID114474819
Molecular FormulaC13H17ClFN
Molecular Weight241.74 g/mol
Exact Mass241.10
IUPAC Name1-(3-chloro-2-fluorophenyl)-N,4-dimethylpent-4-en-1-amine
SMILESC=C(C)CCC(NC)c1cccc(Cl)c1F
InChIInChI=1S/C13H17ClFN/c1-9(2)7-8-12(16-3)10-5-4-6-11(14)13(10)15/h4-6,12,16H,1,7-8H2,2-3H3
InChIKeyROFZHVZVBLSYQF-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-(3-chloro-2-fluorophenyl)-4-methylpent-4-enyl]hydrazine
CID 105223337
2-(3-chloro-2-fluorophenyl)-2-(methylamino)ethanol
CID 112704196
(2R)-2-(3-chloro-2-fluorophenyl)-2-(methylamino)ethanol
CID 130706318
N,4-dimethyl-1-naphthalen-1-ylpent-4-en-1-amine
CID 114474538
1-(3-chloro-2-fluorophenyl)-2-(3,5-difluorophenyl)-N-methylethanamine
CID 105406219
2-(4-bromophenyl)-1-(3-chloro-2-fluorophenyl)-N-methylethanamine
CID 64713817
2-(2-bromo-5-fluorophenyl)-1-(3-chloro-2-fluorophenyl)-N-methylethanamine
CID 64714177
1-(3-chloro-2-fluorophenyl)-N-methylethanamine
CID 64714352
1-(2-chloro-3-fluorophenyl)-N,3-dimethylbut-3-en-1-amine
CID 105003778
1-(3-chloro-2-fluorophenyl)-N-ethyl-2-methylprop-2-en-1-amine
CID 79177729
(3S)-3-acetamido-3-(3-chloro-2-fluorophenyl)propanoic acid
CID 104930292
1-(3-chloro-2-fluorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 64712462

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-N,4-dimethylpent-4-en-1-amine?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N,4-dimethylpent-4-en-1-amine (CID 114474819) is 1-(3-chloro-2-fluorophenyl)-N,4-dimethylpent-4-en-1-amine.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N,4-dimethylpent-4-en-1-amine?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N,4-dimethylpent-4-en-1-amine is C=C(C)CCC(NC)c1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N,4-dimethylpent-4-en-1-amine?
The InChIKey is ROFZHVZVBLSYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN/c1-9(2)7-8-12(16-3)10-5-4-6-11(14)13(10)15/h4-6,12,16H,1,7-8H2,2-3H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-N,4-dimethylpent-4-en-1-amine?
1-(3-chloro-2-fluorophenyl)-N,4-dimethylpent-4-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 1-(3-chloro-2-fluorophenyl)-N,4-dimethylpent-4-en-1-amine is sourced from PubChem (CID 114474819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).