N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine

C16H17ClFNO — CID 63551840

IUPACN-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Oc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C16H17ClFNO/c1-2-9-19-11-12-3-6-14(7-4-12)20-16-8-5-13(18)10-15(16)17/h3-8,10,19H,2,9,11H2,1H3
InChIKeyQTNNBZGIRVCZMF-UHFFFAOYSA-N
MW293.77 g/mol
LogP4.77
Rot. Bonds6

About N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine

N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine (PubChem CID 63551840) has the molecular formula C16H17ClFNO and a molecular weight of 293.77 g/mol. Its IUPAC name is N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine
PubChem CID63551840
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC NameN-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Oc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C16H17ClFNO/c1-2-9-19-11-12-3-6-14(7-4-12)20-16-8-5-13(18)10-15(16)17/h3-8,10,19H,2,9,11H2,1H3
InChIKeyQTNNBZGIRVCZMF-UHFFFAOYSA-N
XLogP4.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 54.77
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

N-[[4-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine
CID 43283286
N-[[4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 63550749
N-[[3-(2-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]propan-1-amine
CID 105407095
N-[[4-(2-chlorophenoxy)phenyl]methyl]propan-1-amine
CID 43282969
N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 63552019
N-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl]propan-1-amine
CID 43282990
2-chloro-1-[4-(chloromethyl)phenoxy]-4-fluorobenzene
CID 55221605
N-[[3-chloro-4-(2-fluoro-3-methylphenoxy)phenyl]methyl]propan-1-amine
CID 107659563
1-[4-(bromomethyl)phenoxy]-2-chloro-4-fluorobenzene
CID 107087882
N-[[4-(3-chloro-4-fluorophenoxy)-3-methylphenyl]methyl]propan-1-amine
CID 63877804
N-[[2-chloro-6-(4-ethylphenoxy)phenyl]methyl]propan-1-amine
CID 43282834
N-[[5-chloro-6-(4-fluorophenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 62295927

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine (CID 63551840) is N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Oc2ccc(F)cc2Cl)cc1.
What is the InChIKey of N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine?
The InChIKey is QTNNBZGIRVCZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO/c1-2-9-19-11-12-3-6-14(7-4-12)20-16-8-5-13(18)10-15(16)17/h3-8,10,19H,2,9,11H2,1H3.
What are the key properties of N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine?
N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine has a molecular weight of 293.77 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63551840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).