3-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine

C14H21ClFN — CID 114275307

IUPAC3-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine
SMILESCCCNCC(C)C(C)c1c(F)cccc1Cl
InChIInChI=1S/C14H21ClFN/c1-4-8-17-9-10(2)11(3)14-12(15)6-5-7-13(14)16/h5-7,10-11,17H,4,8-9H2,1-3H3
InChIKeyJZJJWGQTLLMCKJ-UHFFFAOYSA-N
MW257.78 g/mol
LogP4.22
Rot. Bonds6

About 3-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine

3-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine (PubChem CID 114275307) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine
PubChem CID114275307
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name3-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine
SMILESCCCNCC(C)C(C)c1c(F)cccc1Cl
InChIInChI=1S/C14H21ClFN/c1-4-8-17-9-10(2)11(3)14-12(15)6-5-7-13(14)16/h5-7,10-11,17H,4,8-9H2,1-3H3
InChIKeyJZJJWGQTLLMCKJ-UHFFFAOYSA-N
XLogP4.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-difluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 81015491
1-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 105017578
2-[1-(2-chloro-6-fluorophenyl)ethyl]propane-1,3-diamine
CID 83925233
1-(2-chloro-6-fluorophenyl)-3-methyl-N-propylhexan-1-amine
CID 115845692
3-(2-chloro-6-fluorophenyl)butan-2-amine
CID 126977015
N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 24691254
3-(2-fluoro-4,6-dimethylphenyl)-2-methyl-N-propylbutan-1-amine
CID 106882869
1-(2-chloro-6-fluorophenyl)-N-propylprop-2-yn-1-amine
CID 104995893
N-[1-[2-(2-chlorophenyl)sulfanyl-6-fluorophenyl]ethyl]propan-1-amine
CID 43286274
[1-(2-chloro-6-fluorophenyl)-2-methylbutyl]hydrazine
CID 105325664
1-(3-chloro-2-fluorophenyl)-2-(propylamino)ethanol
CID 114488975
[1-(2-chloro-6-fluorophenyl)-3-methylpentyl]hydrazine
CID 105298437

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine (CID 114275307) is 3-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine is CCCNCC(C)C(C)c1c(F)cccc1Cl.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine?
The InChIKey is JZJJWGQTLLMCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-4-8-17-9-10(2)11(3)14-12(15)6-5-7-13(14)16/h5-7,10-11,17H,4,8-9H2,1-3H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine?
3-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine has a molecular weight of 257.78 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 114275307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).