N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine

C13H18F3NO — CID 62528832

IUPACN-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
SMILESCC(C)NCCCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO/c1-10(2)17-9-3-4-11-5-7-12(8-6-11)18-13(14,15)16/h5-8,10,17H,3-4,9H2,1-2H3
InChIKeyCQSBBIMPGWOBBJ-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.52
Rot. Bonds6

About N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine

N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine (PubChem CID 62528832) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine.

Molecular Properties

Compound NameN-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
PubChem CID62528832
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC NameN-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
SMILESCC(C)NCCCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO/c1-10(2)17-9-3-4-11-5-7-12(8-6-11)18-13(14,15)16/h5-8,10,17H,3-4,9H2,1-2H3
InChIKeyCQSBBIMPGWOBBJ-UHFFFAOYSA-N
XLogP3.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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-propyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 62528830
N-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]propan-2-amine
CID 98014897
1-(3-methylbutyl)-4-(trifluoromethoxy)benzene
CID 129296221
3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 43445791
3-phenyl-N-propan-2-ylpropan-1-amine
CID 11412689
1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene
CID 90901718
5-[4-(trifluoromethoxy)phenyl]pentan-1-ol
CID 174874438
1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
4-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pentan-1-amine
CID 63452559
4-(4-butylphenyl)-N-propan-2-ylbutan-1-amine
CID 65305422
3-methyl-N-propyl-4-[4-(trifluoromethoxy)phenyl]butan-2-amine
CID 60995873
1-(2-phenylethyl)-4-(trifluoromethoxy)benzene
CID 91341581

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine?
The IUPAC name of N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine (CID 62528832) is N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine.
What is the SMILES notation for N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine?
The canonical SMILES for N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine is CC(C)NCCCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine?
The InChIKey is CQSBBIMPGWOBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-10(2)17-9-3-4-11-5-7-12(8-6-11)18-13(14,15)16/h5-8,10,17H,3-4,9H2,1-2H3.
What are the key properties of N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine?
N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine has a molecular weight of 261.29 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine is sourced from PubChem (CID 62528832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).