1-(4-chloro-2-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine

C13H17ClFN — CID 66039712

IUPAC1-(4-chloro-2-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine
SMILESC=C(CC)CC(NC)c1ccc(Cl)cc1F
InChIInChI=1S/C13H17ClFN/c1-4-9(2)7-13(16-3)11-6-5-10(14)8-12(11)15/h5-6,8,13,16H,2,4,7H2,1,3H3
InChIKeyCLVQATVRJVYWNL-UHFFFAOYSA-N
MW241.74 g/mol
LogP4.10
Rot. Bonds5

About 1-(4-chloro-2-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine

1-(4-chloro-2-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine (PubChem CID 66039712) has the molecular formula C13H17ClFN and a molecular weight of 241.74 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine
PubChem CID66039712
Molecular FormulaC13H17ClFN
Molecular Weight241.74 g/mol
Exact Mass241.10
IUPAC Name1-(4-chloro-2-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine
SMILESC=C(CC)CC(NC)c1ccc(Cl)cc1F
InChIInChI=1S/C13H17ClFN/c1-4-9(2)7-13(16-3)11-6-5-10(14)8-12(11)15/h5-6,8,13,16H,2,4,7H2,1,3H3
InChIKeyCLVQATVRJVYWNL-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-(2-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine
CID 66037563
1-(4-chloro-2-fluorophenyl)-N-methyl-2-methylsulfonylethanamine
CID 105022440
1-(2-fluoro-3-methylphenyl)-N-methyl-3-methylidenepentan-1-amine
CID 105005948
[1-(4-bromo-2-fluorophenyl)-3-methylidenepentyl]hydrazine
CID 105281036
1-(2,4-dichlorophenyl)-3-methylidenepentan-1-ol
CID 115817552
1-(4-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N-methylethanamine
CID 61064661
2-(2-chloro-3-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-methylethanamine
CID 115983761
1-(4-chloro-2-fluorophenyl)-2-(2-fluorophenyl)-N-methylethanamine
CID 61066122
1-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 63417950
1-(4-chloro-2-fluorophenyl)-3-methylbut-3-en-1-ol
CID 79177590
1-(4-chloro-2-fluorophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine
CID 63081771
1-(2-bromo-5-methylphenyl)-N-methyl-3-methylidenepentan-1-amine
CID 105005820

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine (CID 66039712) is 1-(4-chloro-2-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine is C=C(CC)CC(NC)c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine?
The InChIKey is CLVQATVRJVYWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN/c1-4-9(2)7-13(16-3)11-6-5-10(14)8-12(11)15/h5-6,8,13,16H,2,4,7H2,1,3H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine?
1-(4-chloro-2-fluorophenyl)-N-methyl-3-methylidenepentan-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-(4-chloro-2-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine is sourced from PubChem (CID 66039712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).