N-[1-[4-(trifluoromethoxy)phenyl]ethyl]heptan-2-amine

C16H24F3NO — CID 43572679

IUPACN-[1-[4-(trifluoromethoxy)phenyl]ethyl]heptan-2-amine
SMILESCCCCCC(C)NC(C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H24F3NO/c1-4-5-6-7-12(2)20-13(3)14-8-10-15(11-9-14)21-16(17,18)19/h8-13,20H,4-7H2,1-3H3
InChIKeyCUHWNOZOZLDAMM-UHFFFAOYSA-N
MW303.37 g/mol
LogP5.20
Rot. Bonds8

About N-[1-[4-(trifluoromethoxy)phenyl]ethyl]heptan-2-amine

N-[1-[4-(trifluoromethoxy)phenyl]ethyl]heptan-2-amine (PubChem CID 43572679) has the molecular formula C16H24F3NO and a molecular weight of 303.37 g/mol. Its IUPAC name is N-[1-[4-(trifluoromethoxy)phenyl]ethyl]heptan-2-amine.

Molecular Properties

Compound NameN-[1-[4-(trifluoromethoxy)phenyl]ethyl]heptan-2-amine
PubChem CID43572679
Molecular FormulaC16H24F3NO
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC NameN-[1-[4-(trifluoromethoxy)phenyl]ethyl]heptan-2-amine
SMILESCCCCCC(C)NC(C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H24F3NO/c1-4-5-6-7-12(2)20-13(3)14-8-10-15(11-9-14)21-16(17,18)19/h8-13,20H,4-7H2,1-3H3
InChIKeyCUHWNOZOZLDAMM-UHFFFAOYSA-N
XLogP5.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.37
LogP ≤ 55.20
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-[1-[4-(trifluoromethoxy)phenyl]ethyl]butan-2-amine
CID 43190319
4-[1-(heptan-2-ylamino)ethyl]phenol
CID 43572743
N-[(1S)-1-(4-methylphenyl)ethyl]octan-2-amine
CID 81356110
N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-2-amine
CID 81352202
N-[1-(4-propoxyphenyl)ethyl]hexan-2-amine
CID 63476745
N-[1-(4-bromophenyl)ethyl]nonan-2-amine
CID 63454622
N-ethyl-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 24697408
4-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pentan-1-amine
CID 63452559
N-(1-phenylethyl)hexan-2-amine
CID 43755937
N-propyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-amine
CID 115832666
4-(trifluoromethoxy)-N-[8-[[4-(trifluoromethoxy)benzoyl]amino]nonan-2-yl]benzamide
CID 21452885
2-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
CID 43190379

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(trifluoromethoxy)phenyl]ethyl]heptan-2-amine?
The IUPAC name of N-[1-[4-(trifluoromethoxy)phenyl]ethyl]heptan-2-amine (CID 43572679) is N-[1-[4-(trifluoromethoxy)phenyl]ethyl]heptan-2-amine.
What is the SMILES notation for N-[1-[4-(trifluoromethoxy)phenyl]ethyl]heptan-2-amine?
The canonical SMILES for N-[1-[4-(trifluoromethoxy)phenyl]ethyl]heptan-2-amine is CCCCCC(C)NC(C)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[1-[4-(trifluoromethoxy)phenyl]ethyl]heptan-2-amine?
The InChIKey is CUHWNOZOZLDAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO/c1-4-5-6-7-12(2)20-13(3)14-8-10-15(11-9-14)21-16(17,18)19/h8-13,20H,4-7H2,1-3H3.
What are the key properties of N-[1-[4-(trifluoromethoxy)phenyl]ethyl]heptan-2-amine?
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]heptan-2-amine has a molecular weight of 303.37 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(trifluoromethoxy)phenyl]ethyl]heptan-2-amine is sourced from PubChem (CID 43572679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).