N-[(4-chloro-2,5-difluorophenyl)methyl]-1-propoxypropan-2-amine

C13H18ClF2NO — CID 91567710

IUPACN-[(4-chloro-2,5-difluorophenyl)methyl]-1-propoxypropan-2-amine
SMILESCCCOCC(C)NCc1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H18ClF2NO/c1-3-4-18-8-9(2)17-7-10-5-13(16)11(14)6-12(10)15/h5-6,9,17H,3-4,7-8H2,1-2H3
InChIKeyDQKGNZPFIDITIW-UHFFFAOYSA-N
MW277.74 g/mol
LogP3.52
Rot. Bonds7

About N-[(4-chloro-2,5-difluorophenyl)methyl]-1-propoxypropan-2-amine

N-[(4-chloro-2,5-difluorophenyl)methyl]-1-propoxypropan-2-amine (PubChem CID 91567710) has the molecular formula C13H18ClF2NO and a molecular weight of 277.74 g/mol. Its IUPAC name is N-[(4-chloro-2,5-difluorophenyl)methyl]-1-propoxypropan-2-amine.

Molecular Properties

Compound NameN-[(4-chloro-2,5-difluorophenyl)methyl]-1-propoxypropan-2-amine
PubChem CID91567710
Molecular FormulaC13H18ClF2NO
Molecular Weight277.74 g/mol
Exact Mass277.10
IUPAC NameN-[(4-chloro-2,5-difluorophenyl)methyl]-1-propoxypropan-2-amine
SMILESCCCOCC(C)NCc1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H18ClF2NO/c1-3-4-18-8-9(2)17-7-10-5-13(16)11(14)6-12(10)15/h5-6,9,17H,3-4,7-8H2,1-2H3
InChIKeyDQKGNZPFIDITIW-UHFFFAOYSA-N
XLogP3.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.74
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2,5-difluorophenyl)methyl]-1-propoxypropan-2-amine?
The IUPAC name of N-[(4-chloro-2,5-difluorophenyl)methyl]-1-propoxypropan-2-amine (CID 91567710) is N-[(4-chloro-2,5-difluorophenyl)methyl]-1-propoxypropan-2-amine.
What is the SMILES notation for N-[(4-chloro-2,5-difluorophenyl)methyl]-1-propoxypropan-2-amine?
The canonical SMILES for N-[(4-chloro-2,5-difluorophenyl)methyl]-1-propoxypropan-2-amine is CCCOCC(C)NCc1cc(F)c(Cl)cc1F.
What is the InChIKey of N-[(4-chloro-2,5-difluorophenyl)methyl]-1-propoxypropan-2-amine?
The InChIKey is DQKGNZPFIDITIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2NO/c1-3-4-18-8-9(2)17-7-10-5-13(16)11(14)6-12(10)15/h5-6,9,17H,3-4,7-8H2,1-2H3.
What are the key properties of N-[(4-chloro-2,5-difluorophenyl)methyl]-1-propoxypropan-2-amine?
N-[(4-chloro-2,5-difluorophenyl)methyl]-1-propoxypropan-2-amine has a molecular weight of 277.74 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2,5-difluorophenyl)methyl]-1-propoxypropan-2-amine is sourced from PubChem (CID 91567710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).