6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine

C13H18Cl2FN — CID 107845726

IUPAC6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine
SMILESFc1cccc(CNCCCCCCCl)c1Cl
InChIInChI=1S/C13H18Cl2FN/c14-8-3-1-2-4-9-17-10-11-6-5-7-12(16)13(11)15/h5-7,17H,1-4,8-10H2
InChIKeyYJWNEEXPOOJWAZ-UHFFFAOYSA-N
MW278.20 g/mol
LogP4.37
Rot. Bonds8

About 6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine

6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine (PubChem CID 107845726) has the molecular formula C13H18Cl2FN and a molecular weight of 278.20 g/mol. Its IUPAC name is 6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine.

Molecular Properties

Compound Name6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine
PubChem CID107845726
Molecular FormulaC13H18Cl2FN
Molecular Weight278.20 g/mol
Exact Mass277.08
IUPAC Name6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine
SMILESFc1cccc(CNCCCCCCCl)c1Cl
InChIInChI=1S/C13H18Cl2FN/c14-8-3-1-2-4-9-17-10-11-6-5-7-12(16)13(11)15/h5-7,17H,1-4,8-10H2
InChIKeyYJWNEEXPOOJWAZ-UHFFFAOYSA-N
XLogP4.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine
CID 112651869
N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 112652069
N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 113410553
N-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 112652039
N-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine
CID 112652222
3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid
CID 112652700
2-chloro-1-(2-chloroethyl)-3-fluorobenzene
CID 126973948
N-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 112652160
N-[(2-bromophenyl)methyl]-5-chloropentan-1-amine
CID 107319905
5-chloro-N-[(2-chloro-5-fluorophenyl)methyl]pentan-1-amine
CID 107319753
2-[(2-chloro-3-fluorophenyl)methylamino]ethylurea
CID 112652234
N-[3-[(2-chloro-3-fluorophenyl)methylamino]propyl]-N-ethylmethanesulfonamide
CID 115982817

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine?
The IUPAC name of 6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine (CID 107845726) is 6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine.
What is the SMILES notation for 6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine?
The canonical SMILES for 6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine is Fc1cccc(CNCCCCCCCl)c1Cl.
What is the InChIKey of 6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine?
The InChIKey is YJWNEEXPOOJWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2FN/c14-8-3-1-2-4-9-17-10-11-6-5-7-12(16)13(11)15/h5-7,17H,1-4,8-10H2.
What are the key properties of 6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine?
6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine has a molecular weight of 278.20 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine is sourced from PubChem (CID 107845726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).