1-(3-chloro-4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine

C13H19ClFNO — CID 103042919

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
SMILESCC(C)(C)OCC(N)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFNO/c1-13(2,3)17-8-10(16)6-9-4-5-12(15)11(14)7-9/h4-5,7,10H,6,8,16H2,1-3H3
InChIKeyXAMNSQPRLOMLFQ-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.16
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine

1-(3-chloro-4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine (PubChem CID 103042919) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
PubChem CID103042919
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
SMILESCC(C)(C)OCC(N)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFNO/c1-13(2,3)17-8-10(16)6-9-4-5-12(15)11(14)7-9/h4-5,7,10H,6,8,16H2,1-3H3
InChIKeyXAMNSQPRLOMLFQ-UHFFFAOYSA-N
XLogP3.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 103040033
1-(3-chloro-4-fluorophenyl)butan-2-amine
CID 79020957
1-(3-chloro-4-fluorophenyl)pentan-2-amine
CID 103039784
1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)propan-2-amine
CID 103039883
1-(3-chloro-4-fluorophenyl)propan-2-amine
CID 55254568
(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-fluorophenyl)ethanamine
CID 175532246
1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 103040194
1-(4-chloro-3-fluorophenyl)-3-methoxypropan-2-amine
CID 107884589
1-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 18711783
1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)propan-2-amine
CID 103039879
1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 105132898
2-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-fluorophenyl)ethanamine
CID 107995842

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine (CID 103042919) is 1-(3-chloro-4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine is CC(C)(C)OCC(N)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine?
The InChIKey is XAMNSQPRLOMLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-13(2,3)17-8-10(16)6-9-4-5-12(15)11(14)7-9/h4-5,7,10H,6,8,16H2,1-3H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine?
1-(3-chloro-4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine has a molecular weight of 259.75 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine is sourced from PubChem (CID 103042919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).