N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine

C16H21ClFN — CID 65008933

IUPACN-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine
SMILESCCCNCC1(c2c(F)cccc2Cl)CC2(CC2)C1
InChIInChI=1S/C16H21ClFN/c1-2-8-19-11-16(9-15(10-16)6-7-15)14-12(17)4-3-5-13(14)18/h3-5,19H,2,6-11H2,1H3
InChIKeyIGVWHIAEUDPMLD-UHFFFAOYSA-N
MW281.80 g/mol
LogP4.29
Rot. Bonds5

About N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine

N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine (PubChem CID 65008933) has the molecular formula C16H21ClFN and a molecular weight of 281.80 g/mol. Its IUPAC name is N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine
PubChem CID65008933
Molecular FormulaC16H21ClFN
Molecular Weight281.80 g/mol
Exact Mass281.13
IUPAC NameN-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine
SMILESCCCNCC1(c2c(F)cccc2Cl)CC2(CC2)C1
InChIInChI=1S/C16H21ClFN/c1-2-8-19-11-16(9-15(10-16)6-7-15)14-12(17)4-3-5-13(14)18/h3-5,19H,2,6-11H2,1H3
InChIKeyIGVWHIAEUDPMLD-UHFFFAOYSA-N
XLogP4.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.80
LogP ≤ 54.29
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

N-[[5-(2,6-dichlorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine
CID 65008495
N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine
CID 65008181
N-[[1-(2-chloro-6-fluorophenyl)-3-ethylcyclobutyl]methyl]propan-1-amine
CID 64998005
N-[[1-(2-chloro-6-fluorophenyl)-3,3-diethylcyclobutyl]methyl]ethanamine
CID 65004069
N-[[1-(2-chloro-6-fluorophenyl)-2-methylcyclobutyl]methyl]propan-1-amine
CID 66429947
N-[[2-(2-chlorophenyl)spiro[3.3]heptan-2-yl]methyl]propan-1-amine
CID 65009448
N-[[5-(3-chlorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine
CID 65008765
N-[[5-(2-chlorophenyl)spiro[2.3]hexan-5-yl]methyl]ethanamine
CID 65008338
N-[[5-[3-(trifluoromethyl)phenyl]spiro[2.3]hexan-5-yl]methyl]propan-1-amine
CID 65008716
N-[[1-(2-chloro-6-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine
CID 65013581
N-[[5-(2-bromophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine
CID 65008193
N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]propan-1-amine
CID 102858970

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine (CID 65008933) is N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine is CCCNCC1(c2c(F)cccc2Cl)CC2(CC2)C1.
What is the InChIKey of N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine?
The InChIKey is IGVWHIAEUDPMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN/c1-2-8-19-11-16(9-15(10-16)6-7-15)14-12(17)4-3-5-13(14)18/h3-5,19H,2,6-11H2,1H3.
What are the key properties of N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine?
N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine has a molecular weight of 281.80 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 65008933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).