5-[(3-chloro-4-fluorophenyl)methylamino]pentan-1-ol

C12H17ClFNO — CID 62538621

IUPAC5-[(3-chloro-4-fluorophenyl)methylamino]pentan-1-ol
SMILESOCCCCCNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO/c13-11-8-10(4-5-12(11)14)9-15-6-2-1-3-7-16/h4-5,8,15-16H,1-3,6-7,9H2
InChIKeyMBQJBWHXRHJZIL-UHFFFAOYSA-N
MW245.72 g/mol
LogP2.73
Rot. Bonds7

About 5-[(3-chloro-4-fluorophenyl)methylamino]pentan-1-ol

5-[(3-chloro-4-fluorophenyl)methylamino]pentan-1-ol (PubChem CID 62538621) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)methylamino]pentan-1-ol.

Molecular Properties

Compound Name5-[(3-chloro-4-fluorophenyl)methylamino]pentan-1-ol
PubChem CID62538621
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name5-[(3-chloro-4-fluorophenyl)methylamino]pentan-1-ol
SMILESOCCCCCNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO/c13-11-8-10(4-5-12(11)14)9-15-6-2-1-3-7-16/h4-5,8,15-16H,1-3,6-7,9H2
InChIKeyMBQJBWHXRHJZIL-UHFFFAOYSA-N
XLogP2.73
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-fluorophenyl)methylamino]pentan-1-ol?
The IUPAC name of 5-[(3-chloro-4-fluorophenyl)methylamino]pentan-1-ol (CID 62538621) is 5-[(3-chloro-4-fluorophenyl)methylamino]pentan-1-ol.
What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)methylamino]pentan-1-ol?
The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)methylamino]pentan-1-ol is OCCCCCNCc1ccc(F)c(Cl)c1.
What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)methylamino]pentan-1-ol?
The InChIKey is MBQJBWHXRHJZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c13-11-8-10(4-5-12(11)14)9-15-6-2-1-3-7-16/h4-5,8,15-16H,1-3,6-7,9H2.
What are the key properties of 5-[(3-chloro-4-fluorophenyl)methylamino]pentan-1-ol?
5-[(3-chloro-4-fluorophenyl)methylamino]pentan-1-ol has a molecular weight of 245.72 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-fluorophenyl)methylamino]pentan-1-ol is sourced from PubChem (CID 62538621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).