1-[3-(trifluoromethoxy)phenyl]hexan-3-amine

C13H18F3NO — CID 64505790

IUPAC1-[3-(trifluoromethoxy)phenyl]hexan-3-amine
SMILESCCCC(N)CCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO/c1-2-4-11(17)8-7-10-5-3-6-12(9-10)18-13(14,15)16/h3,5-6,9,11H,2,4,7-8,17H2,1H3
InChIKeyXGCOXZCCMGDMMU-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.65
Rot. Bonds6

About 1-[3-(trifluoromethoxy)phenyl]hexan-3-amine

1-[3-(trifluoromethoxy)phenyl]hexan-3-amine (PubChem CID 64505790) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 1-[3-(trifluoromethoxy)phenyl]hexan-3-amine.

Molecular Properties

Compound Name1-[3-(trifluoromethoxy)phenyl]hexan-3-amine
PubChem CID64505790
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name1-[3-(trifluoromethoxy)phenyl]hexan-3-amine
SMILESCCCC(N)CCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO/c1-2-4-11(17)8-7-10-5-3-6-12(9-10)18-13(14,15)16/h3,5-6,9,11H,2,4,7-8,17H2,1H3
InChIKeyXGCOXZCCMGDMMU-UHFFFAOYSA-N
XLogP3.65
TPSA35.25 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 ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(trifluoromethoxy)phenyl]hexan-3-ol
CID 64513226
1-butyl-3-(trifluoromethoxy)benzene
CID 57030134
1-(3-chlorobutyl)-3-(trifluoromethoxy)benzene
CID 64515626
ethane;1-[3-(trifluoromethoxy)phenyl]pentan-2-ol
CID 143267662
2-[[3-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 66848411
1-[3-(2-methylpropyl)phenyl]hexan-3-amine
CID 116545725
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
(3R)-1-phenylhexan-3-amine
CID 66612996
(1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride
CID 171229785
2-amino-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116554707
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171161781
3-[3-(trifluoromethoxy)phenyl]propan-1-ol
CID 53434391

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethoxy)phenyl]hexan-3-amine?
The IUPAC name of 1-[3-(trifluoromethoxy)phenyl]hexan-3-amine (CID 64505790) is 1-[3-(trifluoromethoxy)phenyl]hexan-3-amine.
What is the SMILES notation for 1-[3-(trifluoromethoxy)phenyl]hexan-3-amine?
The canonical SMILES for 1-[3-(trifluoromethoxy)phenyl]hexan-3-amine is CCCC(N)CCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-[3-(trifluoromethoxy)phenyl]hexan-3-amine?
The InChIKey is XGCOXZCCMGDMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-2-4-11(17)8-7-10-5-3-6-12(9-10)18-13(14,15)16/h3,5-6,9,11H,2,4,7-8,17H2,1H3.
What are the key properties of 1-[3-(trifluoromethoxy)phenyl]hexan-3-amine?
1-[3-(trifluoromethoxy)phenyl]hexan-3-amine has a molecular weight of 261.29 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethoxy)phenyl]hexan-3-amine is sourced from PubChem (CID 64505790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).