(1S)-2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-amine;hydrochloride

C12H15ClF5NO — CID 171311850

IUPAC(1S)-2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-amine;hydrochloride
SMILESCC(C)Oc1ccc([C@H](N)C(F)(F)C(F)(F)F)cc1.Cl
InChIInChI=1S/C12H14F5NO.ClH/c1-7(2)19-9-5-3-8(4-6-9)10(18)11(13,14)12(15,16)17;/h3-7,10H,18H2,1-2H3;1H/t10-;/m0./s1
InChIKeySMMMPDADLBVPTL-PPHPATTJSA-N
MW319.70 g/mol
LogP4.09
Rot. Bonds4

About (1S)-2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-amine;hydrochloride

(1S)-2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-amine;hydrochloride (PubChem CID 171311850) has the molecular formula C12H15ClF5NO and a molecular weight of 319.70 g/mol. Its IUPAC name is (1S)-2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-amine;hydrochloride
PubChem CID171311850
Molecular FormulaC12H15ClF5NO
Molecular Weight319.70 g/mol
Exact Mass319.08
IUPAC Name(1S)-2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-amine;hydrochloride
SMILESCC(C)Oc1ccc([C@H](N)C(F)(F)C(F)(F)F)cc1.Cl
InChIInChI=1S/C12H14F5NO.ClH/c1-7(2)19-9-5-3-8(4-6-9)10(18)11(13,14)12(15,16)17;/h3-7,10H,18H2,1-2H3;1H/t10-;/m0./s1
InChIKeySMMMPDADLBVPTL-PPHPATTJSA-N
XLogP4.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.70
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(1S)-2,2,2-trifluoro-1-(4-propan-2-yloxyphenyl)ethanamine;hydrochloride
CID 171250019
(1R)-2,2-dimethyl-1-(4-propan-2-yloxyphenyl)propan-1-amine;hydrochloride
CID 171250029
(1R)-2,2,3,3,3-pentafluoro-1-(4-trimethylsilyloxyphenyl)propan-1-amine
CID 171312443
1-amino-2-methyl-1-(4-propan-2-yloxyphenyl)propan-2-ol
CID 116942097
(1S)-2,2,3,3,3-pentafluoro-1-(4-phenoxyphenyl)propan-1-amine
CID 171311776
(1S)-1-(4-propan-2-yloxyphenyl)ethanamine
CID 7446792
(1R)-2,2-difluoro-1-(4-propan-2-yloxyphenyl)ethanamine
CID 28973362
(1S)-2,2,3,3,3-pentafluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride
CID 171311910
(1R)-4,4,4-trifluoro-1-(4-propan-2-yloxyphenyl)butan-1-amine
CID 171210773
N'-methyl-1-(4-propan-2-yloxyphenyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 60891559
1-(4-propan-2-yloxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 16785577
bromo-(4-propan-2-yloxyphenyl)methanamine
CID 116947610

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-amine;hydrochloride?
The IUPAC name of (1S)-2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-amine;hydrochloride (CID 171311850) is (1S)-2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-amine;hydrochloride?
The canonical SMILES for (1S)-2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-amine;hydrochloride is CC(C)Oc1ccc([C@H](N)C(F)(F)C(F)(F)F)cc1.Cl.
What is the InChIKey of (1S)-2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-amine;hydrochloride?
The InChIKey is SMMMPDADLBVPTL-PPHPATTJSA-N. The full InChI is InChI=1S/C12H14F5NO.ClH/c1-7(2)19-9-5-3-8(4-6-9)10(18)11(13,14)12(15,16)17;/h3-7,10H,18H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-amine;hydrochloride?
(1S)-2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-amine;hydrochloride has a molecular weight of 319.70 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 171311850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).