N-[1-(4-chloro-2,5-difluorophenyl)-2-propoxyethyl]propan-1-amine

C14H20ClF2NO — CID 105008662

IUPACN-[1-(4-chloro-2,5-difluorophenyl)-2-propoxyethyl]propan-1-amine
SMILESCCCNC(COCCC)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C14H20ClF2NO/c1-3-5-18-14(9-19-6-4-2)10-7-13(17)11(15)8-12(10)16/h7-8,14,18H,3-6,9H2,1-2H3
InChIKeyCDBHFJLOYKEDFF-UHFFFAOYSA-N
MW291.77 g/mol
LogP4.09
Rot. Bonds8

About N-[1-(4-chloro-2,5-difluorophenyl)-2-propoxyethyl]propan-1-amine

N-[1-(4-chloro-2,5-difluorophenyl)-2-propoxyethyl]propan-1-amine (PubChem CID 105008662) has the molecular formula C14H20ClF2NO and a molecular weight of 291.77 g/mol. Its IUPAC name is N-[1-(4-chloro-2,5-difluorophenyl)-2-propoxyethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-chloro-2,5-difluorophenyl)-2-propoxyethyl]propan-1-amine
PubChem CID105008662
Molecular FormulaC14H20ClF2NO
Molecular Weight291.77 g/mol
Exact Mass291.12
IUPAC NameN-[1-(4-chloro-2,5-difluorophenyl)-2-propoxyethyl]propan-1-amine
SMILESCCCNC(COCCC)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C14H20ClF2NO/c1-3-5-18-14(9-19-6-4-2)10-7-13(17)11(15)8-12(10)16/h7-8,14,18H,3-6,9H2,1-2H3
InChIKeyCDBHFJLOYKEDFF-UHFFFAOYSA-N
XLogP4.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2,5-difluorophenyl)-N-propylpentan-1-amine
CID 115833076
1-(2-chloro-5-fluorophenyl)-N-ethyl-2-propoxyethanamine
CID 105394830
N-[1-(4-chloro-2-methoxyphenyl)-2-propoxyethyl]propan-1-amine
CID 105008460
1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine
CID 107476598
N-[1-(4-chloro-2,5-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 115841882
N-[1-(2-fluoro-4,6-dimethylphenyl)-2-propoxyethyl]propan-1-amine
CID 106881429
N-[1-(4-chloro-2,5-difluorophenyl)-2-thiophen-2-ylethyl]propan-1-amine
CID 82771763
1-(3-chloro-4-fluorophenyl)-N-ethyl-2-propoxyethanamine
CID 79575664
1-(4-chloro-2,5-difluorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 115861199
N-[1-(2-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103216525
N-[1-(2-ethylphenyl)-2-propoxyethyl]propan-1-amine
CID 105008300
1-(4-chloro-2,5-difluorophenyl)-N-ethylhexan-1-amine
CID 115837042

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-2,5-difluorophenyl)-2-propoxyethyl]propan-1-amine?
The IUPAC name of N-[1-(4-chloro-2,5-difluorophenyl)-2-propoxyethyl]propan-1-amine (CID 105008662) is N-[1-(4-chloro-2,5-difluorophenyl)-2-propoxyethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-chloro-2,5-difluorophenyl)-2-propoxyethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-chloro-2,5-difluorophenyl)-2-propoxyethyl]propan-1-amine is CCCNC(COCCC)c1cc(F)c(Cl)cc1F.
What is the InChIKey of N-[1-(4-chloro-2,5-difluorophenyl)-2-propoxyethyl]propan-1-amine?
The InChIKey is CDBHFJLOYKEDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF2NO/c1-3-5-18-14(9-19-6-4-2)10-7-13(17)11(15)8-12(10)16/h7-8,14,18H,3-6,9H2,1-2H3.
What are the key properties of N-[1-(4-chloro-2,5-difluorophenyl)-2-propoxyethyl]propan-1-amine?
N-[1-(4-chloro-2,5-difluorophenyl)-2-propoxyethyl]propan-1-amine has a molecular weight of 291.77 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-2,5-difluorophenyl)-2-propoxyethyl]propan-1-amine is sourced from PubChem (CID 105008662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).