(2S)-1-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]phenoxy]propan-2-amine

C12H15F4NO — CID 129387984

IUPAC(2S)-1-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]phenoxy]propan-2-amine
SMILESC[C@H](N)COc1ccc(F)cc1[C@@H](C)C(F)(F)F
InChIInChI=1S/C12H15F4NO/c1-7(17)6-18-11-4-3-9(13)5-10(11)8(2)12(14,15)16/h3-5,7-8H,6,17H2,1-2H3/t7-,8+/m0/s1
InChIKeyCOJBGHNFBQIZQN-JGVFFNPUSA-N
MW265.25 g/mol
LogP3.22
Rot. Bonds4

About (2S)-1-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]phenoxy]propan-2-amine

(2S)-1-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]phenoxy]propan-2-amine (PubChem CID 129387984) has the molecular formula C12H15F4NO and a molecular weight of 265.25 g/mol. Its IUPAC name is (2S)-1-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]phenoxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]phenoxy]propan-2-amine
PubChem CID129387984
Molecular FormulaC12H15F4NO
Molecular Weight265.25 g/mol
Exact Mass265.11
IUPAC Name(2S)-1-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]phenoxy]propan-2-amine
SMILESC[C@H](N)COc1ccc(F)cc1[C@@H](C)C(F)(F)F
InChIInChI=1S/C12H15F4NO/c1-7(17)6-18-11-4-3-9(13)5-10(11)8(2)12(14,15)16/h3-5,7-8H,6,17H2,1-2H3/t7-,8+/m0/s1
InChIKeyCOJBGHNFBQIZQN-JGVFFNPUSA-N
XLogP3.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-1-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]phenoxy]propan-2-amine with MolForge

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Related Compounds

1-[4-fluoro-2-(trifluoromethyl)phenoxy]propan-2-amine
CID 77492759
(1R)-1-[5-fluoro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]ethanamine
CID 29004893
5-(2-ethoxy-5-fluorophenyl)heptan-2-amine
CID 83944051
(2R)-1-(2-propan-2-ylphenoxy)propan-2-amine
CID 30814005
(1R)-2,2,2-trifluoro-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 28966440
1-(4-chloro-2-fluorophenoxy)propan-2-amine
CID 83396709
3,3,3-trifluoro-2-(5-fluoro-2-methoxyphenyl)propan-1-amine
CID 82534391
1-(2,3,4-trifluorophenoxy)propan-2-amine
CID 83396701
1-(2-ethoxy-5-fluorophenyl)propan-2-amine
CID 55254144
(1R)-1-(5-fluoro-2-pentoxyphenyl)ethanamine
CID 63370186
(1R)-1-[2-[(3,5-difluorophenyl)methoxy]-5-fluorophenyl]ethanamine
CID 105402653
(1S)-1-[5-fluoro-2-(3-methoxy-3-methylbutoxy)phenyl]ethanamine
CID 103032866

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]phenoxy]propan-2-amine?
The IUPAC name of (2S)-1-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]phenoxy]propan-2-amine (CID 129387984) is (2S)-1-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]phenoxy]propan-2-amine.
What is the SMILES notation for (2S)-1-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]phenoxy]propan-2-amine?
The canonical SMILES for (2S)-1-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]phenoxy]propan-2-amine is C[C@H](N)COc1ccc(F)cc1[C@@H](C)C(F)(F)F.
What is the InChIKey of (2S)-1-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]phenoxy]propan-2-amine?
The InChIKey is COJBGHNFBQIZQN-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H15F4NO/c1-7(17)6-18-11-4-3-9(13)5-10(11)8(2)12(14,15)16/h3-5,7-8H,6,17H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (2S)-1-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]phenoxy]propan-2-amine?
(2S)-1-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]phenoxy]propan-2-amine has a molecular weight of 265.25 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]phenoxy]propan-2-amine is sourced from PubChem (CID 129387984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).