3-[(4-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylpropan-1-amine

C13H19ClFNO — CID 114850573

IUPAC3-[(4-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCOCc1ccc(Cl)cc1F
InChIInChI=1S/C13H19ClFNO/c1-10(2)16-6-3-7-17-9-11-4-5-12(14)8-13(11)15/h4-5,8,10,16H,3,6-7,9H2,1-2H3
InChIKeyDSCAZHYVJURAHT-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.38
Rot. Bonds7

About 3-[(4-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylpropan-1-amine

3-[(4-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylpropan-1-amine (PubChem CID 114850573) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylpropan-1-amine
PubChem CID114850573
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name3-[(4-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCOCc1ccc(Cl)cc1F
InChIInChI=1S/C13H19ClFNO/c1-10(2)16-6-3-7-17-9-11-4-5-12(14)8-13(11)15/h4-5,8,10,16H,3,6-7,9H2,1-2H3
InChIKeyDSCAZHYVJURAHT-UHFFFAOYSA-N
XLogP3.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-chloro-2-methoxyphenyl)methoxy]-N-propan-2-ylpropan-1-amine
CID 55065296
3-[(5-chloro-2-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine
CID 79580662
4-chloro-1-(2-ethoxyethoxymethyl)-2-fluorobenzene
CID 170255219
1-(4-chloro-2-fluorophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 114863253
2-[(4-chloro-2-fluorophenyl)methoxy]ethyl-methylazanide
CID 155624791
4-chloro-1-(chloromethoxymethyl)-2-fluorobenzene
CID 166609586
3-(4-chloro-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine
CID 114858536
N-[2-(5-chloro-2-fluorophenyl)ethyl]propan-2-amine
CID 82471422
N-[2-[(2-chloro-4-methylphenyl)methoxy]ethyl]propan-2-amine
CID 106864761
1-(4-chloro-2-fluorophenyl)-2-methyl-3-(propan-2-ylamino)propan-2-ol
CID 114861726
1-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]hexan-2-one
CID 135222321
3-[(3,5-dimethylphenyl)methoxy]-N-propan-2-ylpropan-1-amine
CID 62342428

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[(4-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylpropan-1-amine (CID 114850573) is 3-[(4-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[(4-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[(4-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylpropan-1-amine is CC(C)NCCCOCc1ccc(Cl)cc1F.
What is the InChIKey of 3-[(4-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylpropan-1-amine?
The InChIKey is DSCAZHYVJURAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-10(2)16-6-3-7-17-9-11-4-5-12(14)8-13(11)15/h4-5,8,10,16H,3,6-7,9H2,1-2H3.
What are the key properties of 3-[(4-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylpropan-1-amine?
3-[(4-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylpropan-1-amine has a molecular weight of 259.75 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 114850573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).