N-[[5-fluoro-2-(3-fluoropropoxy)phenyl]methyl]propan-1-amine

C13H19F2NO — CID 107695992

IUPACN-[[5-fluoro-2-(3-fluoropropoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1OCCCF
InChIInChI=1S/C13H19F2NO/c1-2-7-16-10-11-9-12(15)4-5-13(11)17-8-3-6-14/h4-5,9,16H,2-3,6-8,10H2,1H3
InChIKeyIPBORCCWKGCFTR-UHFFFAOYSA-N
MW243.30 g/mol
LogP3.06
Rot. Bonds8

About N-[[5-fluoro-2-(3-fluoropropoxy)phenyl]methyl]propan-1-amine

N-[[5-fluoro-2-(3-fluoropropoxy)phenyl]methyl]propan-1-amine (PubChem CID 107695992) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is N-[[5-fluoro-2-(3-fluoropropoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(3-fluoropropoxy)phenyl]methyl]propan-1-amine
PubChem CID107695992
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC NameN-[[5-fluoro-2-(3-fluoropropoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1OCCCF
InChIInChI=1S/C13H19F2NO/c1-2-7-16-10-11-9-12(15)4-5-13(11)17-8-3-6-14/h4-5,9,16H,2-3,6-8,10H2,1H3
InChIKeyIPBORCCWKGCFTR-UHFFFAOYSA-N
XLogP3.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 53.06
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-[[5-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 107695788
N-[[5-fluoro-2-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107695941
4-[4-fluoro-2-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 107695918
3-[4-fluoro-2-(propylaminomethyl)phenoxy]propanamide
CID 107695803
N-[[5-fluoro-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 107695842
N-[(5-fluoro-2-heptoxyphenyl)methyl]-2-methoxyethanamine
CID 107696956
N-[[2-(2-fluoroethoxy)-5-methylphenyl]methyl]propan-1-amine
CID 80699310
N-[[5-fluoro-2-(2-methylpentoxy)phenyl]methyl]propan-1-amine
CID 107695953
N-[[5-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 107695868
N-[[2-(difluoromethoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 107695779
N-[[2-(2-fluoroethoxy)-5-methoxyphenyl]methyl]propan-1-amine
CID 80698832
N-[(5-fluoro-2-hexoxyphenyl)methyl]-2-methylpropan-1-amine
CID 107696863

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-(3-fluoropropoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-fluoro-2-(3-fluoropropoxy)phenyl]methyl]propan-1-amine (CID 107695992) is N-[[5-fluoro-2-(3-fluoropropoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-fluoro-2-(3-fluoropropoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-fluoro-2-(3-fluoropropoxy)phenyl]methyl]propan-1-amine is CCCNCc1cc(F)ccc1OCCCF.
What is the InChIKey of N-[[5-fluoro-2-(3-fluoropropoxy)phenyl]methyl]propan-1-amine?
The InChIKey is IPBORCCWKGCFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-2-7-16-10-11-9-12(15)4-5-13(11)17-8-3-6-14/h4-5,9,16H,2-3,6-8,10H2,1H3.
What are the key properties of N-[[5-fluoro-2-(3-fluoropropoxy)phenyl]methyl]propan-1-amine?
N-[[5-fluoro-2-(3-fluoropropoxy)phenyl]methyl]propan-1-amine has a molecular weight of 243.30 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-(3-fluoropropoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 107695992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).