N-tert-butyl-2-methyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine

C16H24F3NO — CID 81012434

IUPACN-tert-butyl-2-methyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine
SMILESCC(CNC(C)(C)C)C(C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H24F3NO/c1-11(10-20-15(3,4)5)12(2)13-7-6-8-14(9-13)21-16(17,18)19/h6-9,11-12,20H,10H2,1-5H3
InChIKeyRGEQOBIDHKZLHV-UHFFFAOYSA-N
MW303.37 g/mol
LogP4.71
Rot. Bonds5

About N-tert-butyl-2-methyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine

N-tert-butyl-2-methyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine (PubChem CID 81012434) has the molecular formula C16H24F3NO and a molecular weight of 303.37 g/mol. Its IUPAC name is N-tert-butyl-2-methyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-methyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine
PubChem CID81012434
Molecular FormulaC16H24F3NO
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC NameN-tert-butyl-2-methyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine
SMILESCC(CNC(C)(C)C)C(C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H24F3NO/c1-11(10-20-15(3,4)5)12(2)13-7-6-8-14(9-13)21-16(17,18)19/h6-9,11-12,20H,10H2,1-5H3
InChIKeyRGEQOBIDHKZLHV-UHFFFAOYSA-N
XLogP4.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-tert-butyl-2-methyl-3-(3-propan-2-yloxyphenyl)butan-1-amine
CID 81015863
2-amino-2,4-dimethyl-5-[3-(trifluoromethoxy)phenyl]hexanoic acid
CID 151295570
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
N-ethyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 81018899
(3S)-5,5,5-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide
CID 139428063
4,4,5,5-tetrafluoro-3-hydroxy-3-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide
CID 139414552
3,4,4-trimethyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine
CID 115854063
N-methyl-2-propan-2-yloxy-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 105145817
2-(2,2-dimethylhydrazinyl)-2-[3-(trifluoromethoxy)phenyl]ethanamine
CID 107104668
3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171858529
[4-methyl-1-[3-(trifluoromethoxy)phenyl]pentyl]hydrazine
CID 105207651
(3R)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;(3S)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide
CID 157286212

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-methyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine?
The IUPAC name of N-tert-butyl-2-methyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine (CID 81012434) is N-tert-butyl-2-methyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine.
What is the SMILES notation for N-tert-butyl-2-methyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine?
The canonical SMILES for N-tert-butyl-2-methyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine is CC(CNC(C)(C)C)C(C)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-tert-butyl-2-methyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine?
The InChIKey is RGEQOBIDHKZLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO/c1-11(10-20-15(3,4)5)12(2)13-7-6-8-14(9-13)21-16(17,18)19/h6-9,11-12,20H,10H2,1-5H3.
What are the key properties of N-tert-butyl-2-methyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine?
N-tert-butyl-2-methyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine has a molecular weight of 303.37 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-methyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine is sourced from PubChem (CID 81012434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).