N-propyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine

C13H18F3NO — CID 62528830

IUPACN-propyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
SMILESCCCNCCCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO/c1-2-9-17-10-3-4-11-5-7-12(8-6-11)18-13(14,15)16/h5-8,17H,2-4,9-10H2,1H3
InChIKeyYKENBXQBLLOIKN-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.52
Rot. Bonds7

About N-propyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine

N-propyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine (PubChem CID 62528830) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is N-propyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine.

Molecular Properties

Compound NameN-propyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
PubChem CID62528830
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC NameN-propyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
SMILESCCCNCCCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO/c1-2-9-17-10-3-4-11-5-7-12(8-6-11)18-13(14,15)16/h5-8,17H,2-4,9-10H2,1H3
InChIKeyYKENBXQBLLOIKN-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 ≤ 500261.29
LogP ≤ 53.52
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-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 28586305
N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 62528832
N-propyl-3-(4-propylphenyl)propan-1-amine
CID 64503973
1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
3-(4-tert-butylphenyl)-N-propylpropan-1-amine
CID 62528827
3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 115575536
6-(4-ethoxyphenyl)-N-propylhexan-1-amine
CID 65308945
3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 43445791
N'-[3-(4-methylphenyl)propyl]-N-propylpropane-1,3-diamine
CID 113410199
1-butyl-4-[[1,1-difluoro-2-[4-(trifluoromethoxy)phenyl]ethoxy]methyl]benzene
CID 139748785
1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene
CID 90901718
3-phenyl-N-propylpropan-1-amine;hydrochloride
CID 75357720

Frequently Asked Questions

What is the IUPAC name of N-propyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine?
The IUPAC name of N-propyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine (CID 62528830) is N-propyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine.
What is the SMILES notation for N-propyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine?
The canonical SMILES for N-propyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine is CCCNCCCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-propyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine?
The InChIKey is YKENBXQBLLOIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-2-9-17-10-3-4-11-5-7-12(8-6-11)18-13(14,15)16/h5-8,17H,2-4,9-10H2,1H3.
What are the key properties of N-propyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine?
N-propyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine has a molecular weight of 261.29 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-propyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine is sourced from PubChem (CID 62528830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).