2-[(2-chloro-5-fluorophenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine

C13H17ClFNO — CID 114264288

IUPAC2-[(2-chloro-5-fluorophenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine
SMILESC=C(CNC(C)C)COc1cc(F)ccc1Cl
InChIInChI=1S/C13H17ClFNO/c1-9(2)16-7-10(3)8-17-13-6-11(15)4-5-12(13)14/h4-6,9,16H,3,7-8H2,1-2H3
InChIKeyCMZRBPXGQDJARL-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.41
Rot. Bonds6

About 2-[(2-chloro-5-fluorophenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine

2-[(2-chloro-5-fluorophenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine (PubChem CID 114264288) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluorophenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine.

Molecular Properties

Compound Name2-[(2-chloro-5-fluorophenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine
PubChem CID114264288
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name2-[(2-chloro-5-fluorophenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine
SMILESC=C(CNC(C)C)COc1cc(F)ccc1Cl
InChIInChI=1S/C13H17ClFNO/c1-9(2)16-7-10(3)8-17-13-6-11(15)4-5-12(13)14/h4-6,9,16H,3,7-8H2,1-2H3
InChIKeyCMZRBPXGQDJARL-UHFFFAOYSA-N
XLogP3.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-3-ethylphenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine
CID 103066944
1-chloro-2-ethoxy-4-fluorobenzene
CID 2773702
2-[(2,4-difluorophenoxy)methyl]-N-methylprop-2-en-1-amine
CID 103066768
[3-methoxy-4-[2-[(propan-2-ylamino)methyl]prop-2-enoxy]phenyl]methanol
CID 107743674
2-[(3,5-dimethoxyphenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine
CID 103067008
1,4-dichloro-2-[2-[(2,5-dichlorophenoxy)methyl]prop-2-enoxy]benzene
CID 154157151
(2R)-1-(2-chloro-5-fluorophenoxy)-3-propan-2-yloxypropan-2-ol
CID 124625807
1-chloro-2-(2,2-difluoroethoxy)-4-fluorobenzene
CID 130501614
1-chloro-4-fluoro-2-prop-2-ynoxybenzene
CID 22482803
2-[(2-chloro-5-nitrophenoxy)methyl]-N-methylprop-2-en-1-amine
CID 103067273
2-(2-chloro-5-fluorophenoxy)-N-methylethanamine;hydrochloride
CID 146675459
2-(2-chloro-5-fluorophenoxy)propanoic acid
CID 126975852

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluorophenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine?
The IUPAC name of 2-[(2-chloro-5-fluorophenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine (CID 114264288) is 2-[(2-chloro-5-fluorophenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine.
What is the SMILES notation for 2-[(2-chloro-5-fluorophenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine?
The canonical SMILES for 2-[(2-chloro-5-fluorophenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine is C=C(CNC(C)C)COc1cc(F)ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-fluorophenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine?
The InChIKey is CMZRBPXGQDJARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-9(2)16-7-10(3)8-17-13-6-11(15)4-5-12(13)14/h4-6,9,16H,3,7-8H2,1-2H3.
What are the key properties of 2-[(2-chloro-5-fluorophenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine?
2-[(2-chloro-5-fluorophenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine has a molecular weight of 257.74 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluorophenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine is sourced from PubChem (CID 114264288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).