N-[(4-chloro-2-fluorophenyl)methyl]-2-prop-2-enoxypropan-1-amine

C13H17ClFNO — CID 114264054

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-2-prop-2-enoxypropan-1-amine
SMILESC=CCOC(C)CNCc1ccc(Cl)cc1F
InChIInChI=1S/C13H17ClFNO/c1-3-6-17-10(2)8-16-9-11-4-5-12(14)7-13(11)15/h3-5,7,10,16H,1,6,8-9H2,2H3
InChIKeyZPOHZDIDYRTXKT-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.16
Rot. Bonds7

About N-[(4-chloro-2-fluorophenyl)methyl]-2-prop-2-enoxypropan-1-amine

N-[(4-chloro-2-fluorophenyl)methyl]-2-prop-2-enoxypropan-1-amine (PubChem CID 114264054) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-2-prop-2-enoxypropan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-2-prop-2-enoxypropan-1-amine
PubChem CID114264054
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-2-prop-2-enoxypropan-1-amine
SMILESC=CCOC(C)CNCc1ccc(Cl)cc1F
InChIInChI=1S/C13H17ClFNO/c1-3-6-17-10(2)8-16-9-11-4-5-12(14)7-13(11)15/h3-5,7,10,16H,1,6,8-9H2,2H3
InChIKeyZPOHZDIDYRTXKT-UHFFFAOYSA-N
XLogP3.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.16
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

N-[(2,4-dichlorophenyl)methyl]-2-prop-2-enoxypropan-1-amine
CID 114264048
N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enoxypropan-1-amine
CID 114264050
2-prop-2-enoxy-N-[(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 114264043
2-chloro-N-[(4-chloro-2-fluorophenyl)methyl]butan-1-amine
CID 114859402
N-[(4-chloro-2-fluorophenyl)methyl]-2-piperidin-1-ylpropan-1-amine
CID 114842146
N-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 114842325
1-[(5-chloro-2-fluorophenyl)methylamino]propan-2-ol
CID 82471992
3-[(4-chloro-2-fluorophenyl)methylamino]-2-hydroxypropanamide
CID 106171926
N-[(4-chloro-2-fluorophenyl)methyl]formamide
CID 88924911
2-bromo-4-[(2-prop-2-enoxypropylamino)methyl]phenol
CID 114264659
1-[(2,4-difluorophenyl)methylamino]propan-2-yl acetate
CID 82532955
N-[(4-chloro-2-fluorophenyl)methyl]-2-iodoethanamine
CID 114859443

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-2-prop-2-enoxypropan-1-amine?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-2-prop-2-enoxypropan-1-amine (CID 114264054) is N-[(4-chloro-2-fluorophenyl)methyl]-2-prop-2-enoxypropan-1-amine.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-2-prop-2-enoxypropan-1-amine?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-2-prop-2-enoxypropan-1-amine is C=CCOC(C)CNCc1ccc(Cl)cc1F.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-2-prop-2-enoxypropan-1-amine?
The InChIKey is ZPOHZDIDYRTXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-3-6-17-10(2)8-16-9-11-4-5-12(14)7-13(11)15/h3-5,7,10,16H,1,6,8-9H2,2H3.
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-2-prop-2-enoxypropan-1-amine?
N-[(4-chloro-2-fluorophenyl)methyl]-2-prop-2-enoxypropan-1-amine has a molecular weight of 257.74 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-2-prop-2-enoxypropan-1-amine is sourced from PubChem (CID 114264054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).