(1S)-4,4,4-trifluoro-1-[2-(trifluoromethoxy)phenyl]butan-1-amine;hydrochloride

C11H12ClF6NO — CID 171229687

IUPAC(1S)-4,4,4-trifluoro-1-[2-(trifluoromethoxy)phenyl]butan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCC(F)(F)F)c1ccccc1OC(F)(F)F
InChIInChI=1S/C11H11F6NO.ClH/c12-10(13,14)6-5-8(18)7-3-1-2-4-9(7)19-11(15,16)17;/h1-4,8H,5-6,18H2;1H/t8-;/m0./s1
InChIKeyHYWHVMKETKTELT-QRPNPIFTSA-N
MW323.66 g/mol
LogP4.35
Rot. Bonds4

About (1S)-4,4,4-trifluoro-1-[2-(trifluoromethoxy)phenyl]butan-1-amine;hydrochloride

(1S)-4,4,4-trifluoro-1-[2-(trifluoromethoxy)phenyl]butan-1-amine;hydrochloride (PubChem CID 171229687) has the molecular formula C11H12ClF6NO and a molecular weight of 323.66 g/mol. Its IUPAC name is (1S)-4,4,4-trifluoro-1-[2-(trifluoromethoxy)phenyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-4,4,4-trifluoro-1-[2-(trifluoromethoxy)phenyl]butan-1-amine;hydrochloride
PubChem CID171229687
Molecular FormulaC11H12ClF6NO
Molecular Weight323.66 g/mol
Exact Mass323.05
IUPAC Name(1S)-4,4,4-trifluoro-1-[2-(trifluoromethoxy)phenyl]butan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCC(F)(F)F)c1ccccc1OC(F)(F)F
InChIInChI=1S/C11H11F6NO.ClH/c12-10(13,14)6-5-8(18)7-3-1-2-4-9(7)19-11(15,16)17;/h1-4,8H,5-6,18H2;1H/t8-;/m0./s1
InChIKeyHYWHVMKETKTELT-QRPNPIFTSA-N
XLogP4.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.66
LogP ≤ 54.35
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)-1-(2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171221760
2-amino-2-[2-(trifluoromethoxy)phenyl]ethanol
CID 61054424
(3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride
CID 171260087
(1S)-4,4,4-trifluoro-1-(2-fluorophenyl)butan-1-amine;hydrochloride
CID 171218619
5,5,5-trifluoro-1-[2-(trifluoromethoxy)phenyl]pentan-1-ol
CID 115515453
(1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171231678
(3R)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile
CID 171260551
(1S)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171249788
(1R)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171243055
(1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine;hydrochloride
CID 171208533

Frequently Asked Questions

What is the IUPAC name of (1S)-4,4,4-trifluoro-1-[2-(trifluoromethoxy)phenyl]butan-1-amine;hydrochloride?
The IUPAC name of (1S)-4,4,4-trifluoro-1-[2-(trifluoromethoxy)phenyl]butan-1-amine;hydrochloride (CID 171229687) is (1S)-4,4,4-trifluoro-1-[2-(trifluoromethoxy)phenyl]butan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-4,4,4-trifluoro-1-[2-(trifluoromethoxy)phenyl]butan-1-amine;hydrochloride?
The canonical SMILES for (1S)-4,4,4-trifluoro-1-[2-(trifluoromethoxy)phenyl]butan-1-amine;hydrochloride is Cl.N[C@@H](CCC(F)(F)F)c1ccccc1OC(F)(F)F.
What is the InChIKey of (1S)-4,4,4-trifluoro-1-[2-(trifluoromethoxy)phenyl]butan-1-amine;hydrochloride?
The InChIKey is HYWHVMKETKTELT-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H11F6NO.ClH/c12-10(13,14)6-5-8(18)7-3-1-2-4-9(7)19-11(15,16)17;/h1-4,8H,5-6,18H2;1H/t8-;/m0./s1.
What are the key properties of (1S)-4,4,4-trifluoro-1-[2-(trifluoromethoxy)phenyl]butan-1-amine;hydrochloride?
(1S)-4,4,4-trifluoro-1-[2-(trifluoromethoxy)phenyl]butan-1-amine;hydrochloride has a molecular weight of 323.66 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4,4,4-trifluoro-1-[2-(trifluoromethoxy)phenyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 171229687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).