(1S)-1-(3-butan-2-yloxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride

C12H17ClF3NO — CID 161056198

IUPAC(1S)-1-(3-butan-2-yloxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
SMILESCCC(C)Oc1cccc([C@H](N)C(F)(F)F)c1.Cl
InChIInChI=1S/C12H16F3NO.ClH/c1-3-8(2)17-10-6-4-5-9(7-10)11(16)12(13,14)15;/h4-8,11H,3,16H2,1-2H3;1H/t8?,11-;/m0./s1
InChIKeyCJFYFYFYIMKTGM-YCFJOMISSA-N
MW283.72 g/mol
LogP3.85
Rot. Bonds4

About (1S)-1-(3-butan-2-yloxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride

(1S)-1-(3-butan-2-yloxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride (PubChem CID 161056198) has the molecular formula C12H17ClF3NO and a molecular weight of 283.72 g/mol. Its IUPAC name is (1S)-1-(3-butan-2-yloxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-butan-2-yloxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
PubChem CID161056198
Molecular FormulaC12H17ClF3NO
Molecular Weight283.72 g/mol
Exact Mass283.10
IUPAC Name(1S)-1-(3-butan-2-yloxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
SMILESCCC(C)Oc1cccc([C@H](N)C(F)(F)F)c1.Cl
InChIInChI=1S/C12H16F3NO.ClH/c1-3-8(2)17-10-6-4-5-9(7-10)11(16)12(13,14)15;/h4-8,11H,3,16H2,1-2H3;1H/t8?,11-;/m0./s1
InChIKeyCJFYFYFYIMKTGM-YCFJOMISSA-N
XLogP3.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[3-[(2S)-butan-2-yl]oxyphenyl]ethanamine
CID 28744549
(1R)-2,2,2-trifluoro-1-(3-phenoxyphenyl)ethanamine;hydrochloride
CID 171239754
[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate
CID 66511376
(1S)-1-[3-(difluoromethoxy)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171241676
(1R)-1-[3-(difluoromethoxy)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171248398
3-butan-2-yloxybenzenediazonium
CID 82972983
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
ethyl (3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171241487
3-butan-2-yloxy-N-(3,3,3-trifluoropropyl)aniline
CID 64554822
2-(3-propan-2-ylphenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62572417
2-(3-propan-2-ylphenoxy)propan-1-ol
CID 82075961
(1R)-1-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanamine
CID 66510475

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-butan-2-yloxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride?
The IUPAC name of (1S)-1-(3-butan-2-yloxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride (CID 161056198) is (1S)-1-(3-butan-2-yloxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-butan-2-yloxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride?
The canonical SMILES for (1S)-1-(3-butan-2-yloxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride is CCC(C)Oc1cccc([C@H](N)C(F)(F)F)c1.Cl.
What is the InChIKey of (1S)-1-(3-butan-2-yloxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride?
The InChIKey is CJFYFYFYIMKTGM-YCFJOMISSA-N. The full InChI is InChI=1S/C12H16F3NO.ClH/c1-3-8(2)17-10-6-4-5-9(7-10)11(16)12(13,14)15;/h4-8,11H,3,16H2,1-2H3;1H/t8?,11-;/m0./s1.
What are the key properties of (1S)-1-(3-butan-2-yloxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride?
(1S)-1-(3-butan-2-yloxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride has a molecular weight of 283.72 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-butan-2-yloxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride is sourced from PubChem (CID 161056198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).