(1S)-1-(2-chloro-4-fluorophenyl)hexan-1-amine

C12H17ClFN — CID 171223780

IUPAC(1S)-1-(2-chloro-4-fluorophenyl)hexan-1-amine
SMILESCCCCC[C@H](N)c1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFN/c1-2-3-4-5-12(15)10-7-6-9(14)8-11(10)13/h6-8,12H,2-5,15H2,1H3/t12-/m0/s1
InChIKeyQUOCZJFVWYIQNV-LBPRGKRZSA-N
MW229.73 g/mol
LogP4.06
Rot. Bonds5

About (1S)-1-(2-chloro-4-fluorophenyl)hexan-1-amine

(1S)-1-(2-chloro-4-fluorophenyl)hexan-1-amine (PubChem CID 171223780) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is (1S)-1-(2-chloro-4-fluorophenyl)hexan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-chloro-4-fluorophenyl)hexan-1-amine
PubChem CID171223780
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name(1S)-1-(2-chloro-4-fluorophenyl)hexan-1-amine
SMILESCCCCC[C@H](N)c1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFN/c1-2-3-4-5-12(15)10-7-6-9(14)8-11(10)13/h6-8,12H,2-5,15H2,1H3/t12-/m0/s1
InChIKeyQUOCZJFVWYIQNV-LBPRGKRZSA-N
XLogP4.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 54.06
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

(1R)-1-(2-chloro-4-fluorophenyl)pentane-1,5-diamine
CID 171204201
(1S)-1-(4-bromo-2-chlorophenyl)hexan-1-amine
CID 171223632
1-(2-chloro-4-fluorophenyl)ethane-1,2-diamine
CID 55270283
2-[(1S)-1-aminohexyl]-4-fluorophenol
CID 171218475
1-(2-chloro-4-fluorophenyl)-3-methylsulfonylpropan-1-amine
CID 62944368
1-(2-chloro-4-fluorophenyl)-3-methylbutan-1-amine
CID 62945198
(1R)-1-(5-chloro-2-fluorophenyl)hexan-1-amine
CID 171202085
2-[(1R)-1-aminohexyl]-4-fluorophenol;hydrochloride
CID 171198955
4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid
CID 84695091
(1R)-1-(4-fluoro-2-nitrophenyl)hexan-1-amine
CID 171206065
(1R)-1-(4-bromo-2-chlorophenyl)pentan-1-amine;hydrochloride
CID 171204059
(1R)-1-(2-bromo-4-fluorophenyl)pentan-1-amine;hydrochloride
CID 171201221

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-4-fluorophenyl)hexan-1-amine?
The IUPAC name of (1S)-1-(2-chloro-4-fluorophenyl)hexan-1-amine (CID 171223780) is (1S)-1-(2-chloro-4-fluorophenyl)hexan-1-amine.
What is the SMILES notation for (1S)-1-(2-chloro-4-fluorophenyl)hexan-1-amine?
The canonical SMILES for (1S)-1-(2-chloro-4-fluorophenyl)hexan-1-amine is CCCCC[C@H](N)c1ccc(F)cc1Cl.
What is the InChIKey of (1S)-1-(2-chloro-4-fluorophenyl)hexan-1-amine?
The InChIKey is QUOCZJFVWYIQNV-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-2-3-4-5-12(15)10-7-6-9(14)8-11(10)13/h6-8,12H,2-5,15H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-1-(2-chloro-4-fluorophenyl)hexan-1-amine?
(1S)-1-(2-chloro-4-fluorophenyl)hexan-1-amine has a molecular weight of 229.73 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chloro-4-fluorophenyl)hexan-1-amine is sourced from PubChem (CID 171223780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).