(1S)-1-(2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride

C12H17ClF3NO — CID 171221760

IUPAC(1S)-1-(2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
SMILESCCOc1ccccc1[C@@H](N)CCC(F)(F)F.Cl
InChIInChI=1S/C12H16F3NO.ClH/c1-2-17-11-6-4-3-5-9(11)10(16)7-8-12(13,14)15;/h3-6,10H,2,7-8,16H2,1H3;1H/t10-;/m0./s1
InChIKeyMOLCYIGYSNXBIV-PPHPATTJSA-N
MW283.72 g/mol
LogP3.85
Rot. Bonds5

About (1S)-1-(2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride

(1S)-1-(2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride (PubChem CID 171221760) has the molecular formula C12H17ClF3NO and a molecular weight of 283.72 g/mol. Its IUPAC name is (1S)-1-(2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
PubChem CID171221760
Molecular FormulaC12H17ClF3NO
Molecular Weight283.72 g/mol
Exact Mass283.10
IUPAC Name(1S)-1-(2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
SMILESCCOc1ccccc1[C@@H](N)CCC(F)(F)F.Cl
InChIInChI=1S/C12H16F3NO.ClH/c1-2-17-11-6-4-3-5-9(11)10(16)7-8-12(13,14)15;/h3-6,10H,2,7-8,16H2,1H3;1H/t10-;/m0./s1
InChIKeyMOLCYIGYSNXBIV-PPHPATTJSA-N
XLogP3.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

(1R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
CID 171200452
(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
CID 171219989
(1S)-4,4,4-trifluoro-1-[2-(trifluoromethoxy)phenyl]butan-1-amine;hydrochloride
CID 171229687
1-(2-ethoxyphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82790189
(1S)-1-(2-ethoxyphenyl)propan-1-amine;hydrochloride
CID 171221746
(1R)-1-(2-ethoxyphenyl)-2-fluoroethanamine
CID 124705479
(1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171226083
(1S)-4,4,4-trifluoro-1-(2-fluorophenyl)butan-1-amine;hydrochloride
CID 171218619
(3S)-3-amino-3-(2-ethoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171247121
(1S)-1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-1-amine
CID 78932925
1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-1-amine
CID 61491479
(1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171231678

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride (CID 171221760) is (1S)-1-(2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride is CCOc1ccccc1[C@@H](N)CCC(F)(F)F.Cl.
What is the InChIKey of (1S)-1-(2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
The InChIKey is MOLCYIGYSNXBIV-PPHPATTJSA-N. The full InChI is InChI=1S/C12H16F3NO.ClH/c1-2-17-11-6-4-3-5-9(11)10(16)7-8-12(13,14)15;/h3-6,10H,2,7-8,16H2,1H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
(1S)-1-(2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride has a molecular weight of 283.72 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride is sourced from PubChem (CID 171221760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).