N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpropan-2-amine

C13H17F4NO — CID 153302415

IUPACN-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpropan-2-amine
SMILESC[C@H](NC(C)(C)C)c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C13H17F4NO/c1-8(18-12(2,3)4)10-7-9(5-6-11(10)14)19-13(15,16)17/h5-8,18H,1-4H3/t8-/m0/s1
InChIKeyXSEGVJZNKAKASD-QMMMGPOBSA-N
MW279.28 g/mol
LogP4.17
Rot. Bonds3

About N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpropan-2-amine

N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpropan-2-amine (PubChem CID 153302415) has the molecular formula C13H17F4NO and a molecular weight of 279.28 g/mol. Its IUPAC name is N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpropan-2-amine
PubChem CID153302415
Molecular FormulaC13H17F4NO
Molecular Weight279.28 g/mol
Exact Mass279.12
IUPAC NameN-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpropan-2-amine
SMILESC[C@H](NC(C)(C)C)c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C13H17F4NO/c1-8(18-12(2,3)4)10-7-9(5-6-11(10)14)19-13(15,16)17/h5-8,18H,1-4H3/t8-/m0/s1
InChIKeyXSEGVJZNKAKASD-QMMMGPOBSA-N
XLogP4.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171251779
(1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine
CID 171251766
(1S,2R)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171271754
(1R)-2,2,3,3,3-pentafluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride
CID 171312744
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-methylpentan-1-amine
CID 171216263
(1S)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171251769
1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene
CID 59455097
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,3-diamine
CID 171216217
(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]butan-1-amine
CID 171235861
2-tert-butyl-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-methylpyridine-4-carboxamide
CID 165374257
(1R)-3,3,3-trifluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-amine
CID 171216239
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-en-1-amine
CID 171216225

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpropan-2-amine (CID 153302415) is N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpropan-2-amine is C[C@H](NC(C)(C)C)c1cc(OC(F)(F)F)ccc1F.
What is the InChIKey of N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpropan-2-amine?
The InChIKey is XSEGVJZNKAKASD-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17F4NO/c1-8(18-12(2,3)4)10-7-9(5-6-11(10)14)19-13(15,16)17/h5-8,18H,1-4H3/t8-/m0/s1.
What are the key properties of N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpropan-2-amine?
N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpropan-2-amine has a molecular weight of 279.28 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpropan-2-amine is sourced from PubChem (CID 153302415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).