4-[(3-chloro-2-fluorophenyl)methylamino]-1-methoxybutan-2-ol

C12H17ClFNO2 — CID 103876397

IUPAC4-[(3-chloro-2-fluorophenyl)methylamino]-1-methoxybutan-2-ol
SMILESCOCC(O)CCNCc1cccc(Cl)c1F
InChIInChI=1S/C12H17ClFNO2/c1-17-8-10(16)5-6-15-7-9-3-2-4-11(13)12(9)14/h2-4,10,15-16H,5-8H2,1H3
InChIKeyWQNGLRQGDWMIAG-UHFFFAOYSA-N
MW261.72 g/mol
LogP1.97
Rot. Bonds7

About 4-[(3-chloro-2-fluorophenyl)methylamino]-1-methoxybutan-2-ol

4-[(3-chloro-2-fluorophenyl)methylamino]-1-methoxybutan-2-ol (PubChem CID 103876397) has the molecular formula C12H17ClFNO2 and a molecular weight of 261.72 g/mol. Its IUPAC name is 4-[(3-chloro-2-fluorophenyl)methylamino]-1-methoxybutan-2-ol.

Molecular Properties

Compound Name4-[(3-chloro-2-fluorophenyl)methylamino]-1-methoxybutan-2-ol
PubChem CID103876397
Molecular FormulaC12H17ClFNO2
Molecular Weight261.72 g/mol
Exact Mass261.09
IUPAC Name4-[(3-chloro-2-fluorophenyl)methylamino]-1-methoxybutan-2-ol
SMILESCOCC(O)CCNCc1cccc(Cl)c1F
InChIInChI=1S/C12H17ClFNO2/c1-17-8-10(16)5-6-15-7-9-3-2-4-11(13)12(9)14/h2-4,10,15-16H,5-8H2,1H3
InChIKeyWQNGLRQGDWMIAG-UHFFFAOYSA-N
XLogP1.97
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-fluoro-3-methoxyphenyl)methylamino]-1-methoxybutan-2-ol
CID 114163606
4-(3-chloro-2-fluorophenyl)-1-methoxybutan-2-ol
CID 102858287
1-methoxy-4-[(2,4,5-trifluorophenyl)methylamino]butan-2-ol
CID 103876226
2-[(3-chloro-2-fluorophenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 115695765
1-(3-chloro-2-fluorophenyl)-5-methoxypentan-2-ol
CID 114855035
4-[(5-chloroquinolin-8-yl)methylamino]-1-methoxybutan-2-ol
CID 103876224
tert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate
CID 103761939
3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine
CID 115695701
2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol
CID 103992603
3-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 115695888
1-(3-chloro-2-fluorophenyl)-3-methoxy-N-methylpropan-2-amine
CID 82805474
N-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine
CID 115695732

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-fluorophenyl)methylamino]-1-methoxybutan-2-ol?
The IUPAC name of 4-[(3-chloro-2-fluorophenyl)methylamino]-1-methoxybutan-2-ol (CID 103876397) is 4-[(3-chloro-2-fluorophenyl)methylamino]-1-methoxybutan-2-ol.
What is the SMILES notation for 4-[(3-chloro-2-fluorophenyl)methylamino]-1-methoxybutan-2-ol?
The canonical SMILES for 4-[(3-chloro-2-fluorophenyl)methylamino]-1-methoxybutan-2-ol is COCC(O)CCNCc1cccc(Cl)c1F.
What is the InChIKey of 4-[(3-chloro-2-fluorophenyl)methylamino]-1-methoxybutan-2-ol?
The InChIKey is WQNGLRQGDWMIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO2/c1-17-8-10(16)5-6-15-7-9-3-2-4-11(13)12(9)14/h2-4,10,15-16H,5-8H2,1H3.
What are the key properties of 4-[(3-chloro-2-fluorophenyl)methylamino]-1-methoxybutan-2-ol?
4-[(3-chloro-2-fluorophenyl)methylamino]-1-methoxybutan-2-ol has a molecular weight of 261.72 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-fluorophenyl)methylamino]-1-methoxybutan-2-ol is sourced from PubChem (CID 103876397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).