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

C13H17F4NO — CID 107695788

IUPACN-[[5-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1OCCC(F)(F)F
InChIInChI=1S/C13H17F4NO/c1-2-6-18-9-10-8-11(14)3-4-12(10)19-7-5-13(15,16)17/h3-4,8,18H,2,5-7,9H2,1H3
InChIKeyVHSXKXAMQFVWFV-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.66
Rot. Bonds7

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

N-[[5-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine (PubChem CID 107695788) has the molecular formula C13H17F4NO and a molecular weight of 279.28 g/mol. Its IUPAC name is N-[[5-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
PubChem CID107695788
Molecular FormulaC13H17F4NO
Molecular Weight279.28 g/mol
Exact Mass279.12
IUPAC NameN-[[5-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1OCCC(F)(F)F
InChIInChI=1S/C13H17F4NO/c1-2-6-18-9-10-8-11(14)3-4-12(10)19-7-5-13(15,16)17/h3-4,8,18H,2,5-7,9H2,1H3
InChIKeyVHSXKXAMQFVWFV-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.66
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

4-[4-fluoro-2-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 107695918
N-[[5-fluoro-2-(3-fluoropropoxy)phenyl]methyl]propan-1-amine
CID 107695992
3-[4-fluoro-2-(propylaminomethyl)phenoxy]propanamide
CID 107695803
N-[[5-fluoro-2-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107695941
N-[[5-fluoro-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 107695842
N-[[4-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]propan-1-amine
CID 82957136
N-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107696982
N-[[5-fluoro-2-(2-methylpentoxy)phenyl]methyl]propan-1-amine
CID 107695953
N-[(5-fluoro-2-heptoxyphenyl)methyl]-2-methoxyethanamine
CID 107696956
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-[(5-ethylthiophen-2-yl)methoxy]-5-fluorophenyl]methyl]propan-1-amine
CID 107695898

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine (CID 107695788) is N-[[5-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine is CCCNCc1cc(F)ccc1OCCC(F)(F)F.
What is the InChIKey of N-[[5-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine?
The InChIKey is VHSXKXAMQFVWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NO/c1-2-6-18-9-10-8-11(14)3-4-12(10)19-7-5-13(15,16)17/h3-4,8,18H,2,5-7,9H2,1H3.
What are the key properties of N-[[5-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine?
N-[[5-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine has a molecular weight of 279.28 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 107695788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).