(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine

C13H18F3NO — CID 94895047

IUPAC(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine
SMILESCC(C)CC[C@H](N)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO/c1-9(2)6-7-12(17)10-4-3-5-11(8-10)18-13(14,15)16/h3-5,8-9,12H,6-7,17H2,1-2H3/t12-/m0/s1
InChIKeyFOBVHJKOCZZDJJ-LBPRGKRZSA-N
MW261.29 g/mol
LogP4.02
Rot. Bonds5

About (1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine

(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine (PubChem CID 94895047) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is (1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine.

Molecular Properties

Compound Name(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine
PubChem CID94895047
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine
SMILESCC(C)CC[C@H](N)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO/c1-9(2)6-7-12(17)10-4-3-5-11(8-10)18-13(14,15)16/h3-5,8-9,12H,6-7,17H2,1-2H3/t12-/m0/s1
InChIKeyFOBVHJKOCZZDJJ-LBPRGKRZSA-N
XLogP4.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[3-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171210172
(1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride
CID 171229785
(1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol
CID 171264181
[4-methyl-1-[3-(trifluoromethoxy)phenyl]pentyl]hydrazine
CID 105207651
1-[3-(trifluoromethoxy)phenyl]nonan-1-amine
CID 115854116
4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 105145885
3-(2-methoxyethoxy)-1-[3-(trifluoromethoxy)phenyl]propan-1-amine
CID 102927944
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
(1R)-1-(3-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171200212
3,4,4-trimethyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine
CID 115854063
(1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine
CID 171210205
2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
CID 107443824

Frequently Asked Questions

What is the IUPAC name of (1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine?
The IUPAC name of (1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine (CID 94895047) is (1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine.
What is the SMILES notation for (1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine?
The canonical SMILES for (1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine is CC(C)CC[C@H](N)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine?
The InChIKey is FOBVHJKOCZZDJJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-9(2)6-7-12(17)10-4-3-5-11(8-10)18-13(14,15)16/h3-5,8-9,12H,6-7,17H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine?
(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine has a molecular weight of 261.29 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine is sourced from PubChem (CID 94895047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).