1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]propan-2-amine

C13H17ClFNO — CID 106439702

IUPAC1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]propan-2-amine
SMILESC/C(=C\Cl)COc1ccc(F)cc1CC(C)N
InChIInChI=1S/C13H17ClFNO/c1-9(7-14)8-17-13-4-3-12(15)6-11(13)5-10(2)16/h3-4,6-7,10H,5,8,16H2,1-2H3/b9-7+
InChIKeyHLFDOPPNEHPJQP-VQHVLOKHSA-N
MW257.74 g/mol
LogP3.24
Rot. Bonds5

About 1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]propan-2-amine

1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]propan-2-amine (PubChem CID 106439702) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]propan-2-amine.

Molecular Properties

Compound Name1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]propan-2-amine
PubChem CID106439702
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]propan-2-amine
SMILESC/C(=C\Cl)COc1ccc(F)cc1CC(C)N
InChIInChI=1S/C13H17ClFNO/c1-9(7-14)8-17-13-4-3-12(15)6-11(13)5-10(2)16/h3-4,6-7,10H,5,8,16H2,1-2H3/b9-7+
InChIKeyHLFDOPPNEHPJQP-VQHVLOKHSA-N
XLogP3.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethoxy-5-fluorophenyl)propan-2-amine
CID 55254144
[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]boronic acid
CID 106439016
1-(5-fluoro-2-propoxyphenyl)propan-2-amine
CID 103694484
2-[2-(2-aminopropyl)-4-fluorophenoxy]-N-prop-2-enylacetamide
CID 107700877
2-[2-(2-aminopropyl)-4-fluorophenoxy]-N-butan-2-ylacetamide
CID 107700699
2-[2-(2-aminopropyl)-4-fluorophenoxy]-N-butylacetamide
CID 107700905
1-[2-(2,5-difluorophenoxy)-5-fluorophenyl]propan-2-amine
CID 63803167
1-[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]ethanamine
CID 106437114
1-[5-fluoro-2-[2-(2-methylpropoxy)ethoxy]phenyl]propan-2-amine
CID 107700851
(1R)-1-[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]ethanamine
CID 106437118
1-[2-(2-chlorophenoxy)-5-fluorophenyl]propan-2-amine
CID 63804291
1-(5-fluoro-2-pent-3-ynoxyphenyl)propan-2-amine
CID 107700673

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]propan-2-amine?
The IUPAC name of 1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]propan-2-amine (CID 106439702) is 1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]propan-2-amine.
What is the SMILES notation for 1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]propan-2-amine?
The canonical SMILES for 1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]propan-2-amine is C/C(=C\Cl)COc1ccc(F)cc1CC(C)N.
What is the InChIKey of 1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]propan-2-amine?
The InChIKey is HLFDOPPNEHPJQP-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-9(7-14)8-17-13-4-3-12(15)6-11(13)5-10(2)16/h3-4,6-7,10H,5,8,16H2,1-2H3/b9-7+.
What are the key properties of 1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]propan-2-amine?
1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]propan-2-amine has a molecular weight of 257.74 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]propan-2-amine is sourced from PubChem (CID 106439702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).