2-(2-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]ethanamine

C16H21ClFN — CID 106652878

IUPAC2-(2-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]ethanamine
SMILESNC(Cc1ccc(F)cc1Cl)/C1=C/CCCCCC1
InChIInChI=1S/C16H21ClFN/c17-15-11-14(18)9-8-13(15)10-16(19)12-6-4-2-1-3-5-7-12/h6,8-9,11,16H,1-5,7,10,19H2/b12-6+
InChIKeyNLEUGJZRLSHHQQ-WUXMJOGZSA-N
MW281.80 g/mol
LogP4.63
Rot. Bonds3

About 2-(2-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]ethanamine

2-(2-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]ethanamine (PubChem CID 106652878) has the molecular formula C16H21ClFN and a molecular weight of 281.80 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]ethanamine.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]ethanamine
PubChem CID106652878
Molecular FormulaC16H21ClFN
Molecular Weight281.80 g/mol
Exact Mass281.13
IUPAC Name2-(2-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]ethanamine
SMILESNC(Cc1ccc(F)cc1Cl)/C1=C/CCCCCC1
InChIInChI=1S/C16H21ClFN/c17-15-11-14(18)9-8-13(15)10-16(19)12-6-4-2-1-3-5-7-12/h6,8-9,11,16H,1-5,7,10,19H2/b12-6+
InChIKeyNLEUGJZRLSHHQQ-WUXMJOGZSA-N
XLogP4.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.80
LogP ≤ 54.63
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-[(1E)-cycloocten-1-yl]-2-(2-methylphenyl)ethanamine
CID 106652690
1-(cyclopenten-1-yl)-2-(2-fluorophenyl)ethanamine
CID 62078868
2-(cyclohexen-1-yl)-1-(cycloocten-1-yl)ethanamine
CID 106654410
1-(2-chloro-4-fluorophenyl)propan-2-amine
CID 62600100
1-(2-chloro-4-fluorophenyl)-2-(2-chloro-4-methylphenyl)ethanamine
CID 106865980
1-(3-bromo-5-fluorophenyl)-2-(2-chloro-4-fluorophenyl)ethanamine
CID 66425660
1-[(1E)-cycloocten-1-yl]-2-phenylethanamine
CID 106652454
cyclohepten-1-yl-(2,5-difluorophenyl)methanamine
CID 106652966
2-(2-chloro-4-fluorophenyl)-1-(2-fluoro-4-methylphenyl)ethanamine
CID 115840484
1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 63890430
2-(2-chloro-4-fluorophenyl)-1-(2-methylphenyl)ethanamine
CID 55095442
2-(2-chloro-4-fluorophenyl)-1-thiophen-3-ylethanamine
CID 62602374

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]ethanamine?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]ethanamine (CID 106652878) is 2-(2-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]ethanamine.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]ethanamine?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]ethanamine is NC(Cc1ccc(F)cc1Cl)/C1=C/CCCCCC1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]ethanamine?
The InChIKey is NLEUGJZRLSHHQQ-WUXMJOGZSA-N. The full InChI is InChI=1S/C16H21ClFN/c17-15-11-14(18)9-8-13(15)10-16(19)12-6-4-2-1-3-5-7-12/h6,8-9,11,16H,1-5,7,10,19H2/b12-6+.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]ethanamine?
2-(2-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]ethanamine has a molecular weight of 281.80 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]ethanamine is sourced from PubChem (CID 106652878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).