N-[[3-(trifluoromethoxy)phenyl]methyl]heptan-2-amine

C15H22F3NO — CID 107104430

IUPACN-[[3-(trifluoromethoxy)phenyl]methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H22F3NO/c1-3-4-5-7-12(2)19-11-13-8-6-9-14(10-13)20-15(16,17)18/h6,8-10,12,19H,3-5,7,11H2,1-2H3
InChIKeySKFMFDROEYWXDS-UHFFFAOYSA-N
MW289.34 g/mol
LogP4.64
Rot. Bonds8

About N-[[3-(trifluoromethoxy)phenyl]methyl]heptan-2-amine

N-[[3-(trifluoromethoxy)phenyl]methyl]heptan-2-amine (PubChem CID 107104430) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is N-[[3-(trifluoromethoxy)phenyl]methyl]heptan-2-amine.

Molecular Properties

Compound NameN-[[3-(trifluoromethoxy)phenyl]methyl]heptan-2-amine
PubChem CID107104430
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC NameN-[[3-(trifluoromethoxy)phenyl]methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H22F3NO/c1-3-4-5-7-12(2)19-11-13-8-6-9-14(10-13)20-15(16,17)18/h6,8-10,12,19H,3-5,7,11H2,1-2H3
InChIKeySKFMFDROEYWXDS-UHFFFAOYSA-N
XLogP4.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 54.64
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

4,4,4-trifluoro-N-[[3-(trifluoromethoxy)phenyl]methyl]butan-2-amine
CID 104854651
N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 83304199
1-butyl-3-(trifluoromethoxy)benzene
CID 57030134
(2R)-N-benzylheptan-2-amine
CID 14923313
N-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine
CID 115854010
N-[[3-(trifluoromethoxy)phenyl]methyl]hexanamide
CID 118576354
1-[3-(trifluoromethoxy)phenyl]nonan-1-amine
CID 115854116
N-ethyl-1-[3-(trifluoromethoxy)phenyl]heptan-1-amine
CID 115854011
N-[[3-(difluoromethyl)phenyl]methyl]hexan-2-amine
CID 115526455
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-2-ol
CID 107267934
(1R)-1-pyridin-4-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 107104527
(1R)-1-thiophen-2-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 102675126

Frequently Asked Questions

What is the IUPAC name of N-[[3-(trifluoromethoxy)phenyl]methyl]heptan-2-amine?
The IUPAC name of N-[[3-(trifluoromethoxy)phenyl]methyl]heptan-2-amine (CID 107104430) is N-[[3-(trifluoromethoxy)phenyl]methyl]heptan-2-amine.
What is the SMILES notation for N-[[3-(trifluoromethoxy)phenyl]methyl]heptan-2-amine?
The canonical SMILES for N-[[3-(trifluoromethoxy)phenyl]methyl]heptan-2-amine is CCCCCC(C)NCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[[3-(trifluoromethoxy)phenyl]methyl]heptan-2-amine?
The InChIKey is SKFMFDROEYWXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-3-4-5-7-12(2)19-11-13-8-6-9-14(10-13)20-15(16,17)18/h6,8-10,12,19H,3-5,7,11H2,1-2H3.
What are the key properties of N-[[3-(trifluoromethoxy)phenyl]methyl]heptan-2-amine?
N-[[3-(trifluoromethoxy)phenyl]methyl]heptan-2-amine has a molecular weight of 289.34 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(trifluoromethoxy)phenyl]methyl]heptan-2-amine is sourced from PubChem (CID 107104430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).