1-[2-(5-chloro-2-fluorophenyl)ethylamino]-2-methylpropan-2-ol

C12H17ClFNO — CID 96662686

IUPAC1-[2-(5-chloro-2-fluorophenyl)ethylamino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNCCc1cc(Cl)ccc1F
InChIInChI=1S/C12H17ClFNO/c1-12(2,16)8-15-6-5-9-7-10(13)3-4-11(9)14/h3-4,7,15-16H,5-6,8H2,1-2H3
InChIKeyKHFPMUMSCDDEQN-UHFFFAOYSA-N
MW245.72 g/mol
LogP2.38
Rot. Bonds5

About 1-[2-(5-chloro-2-fluorophenyl)ethylamino]-2-methylpropan-2-ol

1-[2-(5-chloro-2-fluorophenyl)ethylamino]-2-methylpropan-2-ol (PubChem CID 96662686) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-fluorophenyl)ethylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[2-(5-chloro-2-fluorophenyl)ethylamino]-2-methylpropan-2-ol
PubChem CID96662686
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name1-[2-(5-chloro-2-fluorophenyl)ethylamino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNCCc1cc(Cl)ccc1F
InChIInChI=1S/C12H17ClFNO/c1-12(2,16)8-15-6-5-9-7-10(13)3-4-11(9)14/h3-4,7,15-16H,5-6,8H2,1-2H3
InChIKeyKHFPMUMSCDDEQN-UHFFFAOYSA-N
XLogP2.38
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(5-chloro-2-fluorophenyl)ethylamino]-2-methylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpropan-2-ol
CID 60885487
4-(5-chloro-2-fluorophenyl)-2-methylbutan-2-ol
CID 82471705
2-(5-chloro-2-fluorophenyl)-N-ethylethanamine
CID 82491545
1-[2-(2,4-difluorophenyl)ethylamino]-2-methylpropan-2-ol
CID 96659942
3-[2-(2,5-difluorophenyl)ethylamino]-2,2-dimethylpropan-1-ol
CID 115135457
ethyl 2-[2-(5-chloro-2-fluorophenyl)ethylamino]acetate
CID 115257506
N-[2-(5-chloro-2-fluorophenyl)ethyl]propan-2-amine
CID 82471422
1-(4-chloro-2-fluoroanilino)-2-methylpropan-2-ol
CID 61472351
1-[(4-chloro-2-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 104854183
1-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-1,2-diamine
CID 115136189
1-[2-(3-fluorophenyl)ethylamino]-2-methylpropan-2-ol
CID 60885285
3-(5-chloro-2-fluorophenyl)-2-hydroxy-2-methylpropanal
CID 103047679

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-fluorophenyl)ethylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[2-(5-chloro-2-fluorophenyl)ethylamino]-2-methylpropan-2-ol (CID 96662686) is 1-[2-(5-chloro-2-fluorophenyl)ethylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[2-(5-chloro-2-fluorophenyl)ethylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[2-(5-chloro-2-fluorophenyl)ethylamino]-2-methylpropan-2-ol is CC(C)(O)CNCCc1cc(Cl)ccc1F.
What is the InChIKey of 1-[2-(5-chloro-2-fluorophenyl)ethylamino]-2-methylpropan-2-ol?
The InChIKey is KHFPMUMSCDDEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-12(2,16)8-15-6-5-9-7-10(13)3-4-11(9)14/h3-4,7,15-16H,5-6,8H2,1-2H3.
What are the key properties of 1-[2-(5-chloro-2-fluorophenyl)ethylamino]-2-methylpropan-2-ol?
1-[2-(5-chloro-2-fluorophenyl)ethylamino]-2-methylpropan-2-ol has a molecular weight of 245.72 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2-fluorophenyl)ethylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 96662686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).