2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine

C13H17F4NO — CID 107443824

IUPAC2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)C(F)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H17F4NO/c1-8(2)11(7-18)12(14)9-4-3-5-10(6-9)19-13(15,16)17/h3-6,8,11-12H,7,18H2,1-2H3
InChIKeySALFPOKHFQHCPK-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.83
Rot. Bonds5

About 2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine

2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine (PubChem CID 107443824) has the molecular formula C13H17F4NO and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
PubChem CID107443824
Molecular FormulaC13H17F4NO
Molecular Weight279.28 g/mol
Exact Mass279.12
IUPAC Name2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)C(F)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H17F4NO/c1-8(2)11(7-18)12(14)9-4-3-5-10(6-9)19-13(15,16)17/h3-6,8,11-12H,7,18H2,1-2H3
InChIKeySALFPOKHFQHCPK-UHFFFAOYSA-N
XLogP3.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-N-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104598
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine
CID 94895047
2-amino-1-[3-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 122199367
(1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171161785
(1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol
CID 171264181
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171161777
(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 171249830
3,4,4-trimethyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine
CID 115854063
2-(2,2-dimethylhydrazinyl)-2-[3-(trifluoromethoxy)phenyl]ethanamine
CID 107104668
[4-methyl-1-[3-(trifluoromethoxy)phenyl]pentyl]hydrazine
CID 105207651
N-ethyl-N-methyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104604

Frequently Asked Questions

What is the IUPAC name of 2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine?
The IUPAC name of 2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine (CID 107443824) is 2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine?
The canonical SMILES for 2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine is CC(C)C(CN)C(F)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine?
The InChIKey is SALFPOKHFQHCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NO/c1-8(2)11(7-18)12(14)9-4-3-5-10(6-9)19-13(15,16)17/h3-6,8,11-12H,7,18H2,1-2H3.
What are the key properties of 2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine?
2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine has a molecular weight of 279.28 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 107443824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).