1-(2-chloro-3-fluorophenyl)octan-2-amine

C14H21ClFN — CID 105032513

IUPAC1-(2-chloro-3-fluorophenyl)octan-2-amine
SMILESCCCCCCC(N)Cc1cccc(F)c1Cl
InChIInChI=1S/C14H21ClFN/c1-2-3-4-5-8-12(17)10-11-7-6-9-13(16)14(11)15/h6-7,9,12H,2-5,8,10,17H2,1H3
InChIKeyFYVYDMUWFQGPLA-UHFFFAOYSA-N
MW257.78 g/mol
LogP4.32
Rot. Bonds7

About 1-(2-chloro-3-fluorophenyl)octan-2-amine

1-(2-chloro-3-fluorophenyl)octan-2-amine (PubChem CID 105032513) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)octan-2-amine.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)octan-2-amine
PubChem CID105032513
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name1-(2-chloro-3-fluorophenyl)octan-2-amine
SMILESCCCCCCC(N)Cc1cccc(F)c1Cl
InChIInChI=1S/C14H21ClFN/c1-2-3-4-5-8-12(17)10-11-7-6-9-13(16)14(11)15/h6-7,9,12H,2-5,8,10,17H2,1H3
InChIKeyFYVYDMUWFQGPLA-UHFFFAOYSA-N
XLogP4.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-chloro-3-fluorophenyl)octan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chloro-3-fluorophenyl)nonan-2-amine
CID 105032502
1-(3-chloro-2-fluorophenyl)octan-2-amine
CID 82806578
1-(3-chloro-2-fluorophenyl)dodecan-2-amine
CID 82789502
1-(2-chloro-3-fluorophenyl)-4-phenylbutan-2-amine
CID 112653635
1-(2-chloro-3-fluorophenyl)-5-thiophen-2-ylpentan-2-amine
CID 105178908
(1S)-1-(2-chloro-3-fluorophenyl)hexan-1-amine
CID 171222601
1-(2,3-dichlorophenyl)pentan-2-amine
CID 84752925
1-(2,3-difluorophenyl)pentan-2-amine
CID 62601447
1-(2-chloro-3-fluorophenyl)-3-(3,5-dimethylphenyl)propan-2-amine
CID 115983731
1-(5-fluoro-2-methylphenyl)nonan-2-amine
CID 105377125
1-(5-fluoro-2-methylphenyl)undecan-2-amine
CID 105377088
1-(2-chloro-3-fluorophenyl)-3-(3-ethoxycyclobutyl)propan-2-amine
CID 103169422

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)octan-2-amine?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)octan-2-amine (CID 105032513) is 1-(2-chloro-3-fluorophenyl)octan-2-amine.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)octan-2-amine?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)octan-2-amine is CCCCCCC(N)Cc1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)octan-2-amine?
The InChIKey is FYVYDMUWFQGPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-2-3-4-5-8-12(17)10-11-7-6-9-13(16)14(11)15/h6-7,9,12H,2-5,8,10,17H2,1H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)octan-2-amine?
1-(2-chloro-3-fluorophenyl)octan-2-amine has a molecular weight of 257.78 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorophenyl)octan-2-amine is sourced from PubChem (CID 105032513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).