(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride

C13H15ClF7N — CID 171245009

IUPAC(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
SMILESCC(C)(C)[C@H](N)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F.Cl
InChIInChI=1S/C13H14F7N.ClH/c1-11(2,3)10(21)9-7(13(18,19)20)4-6(5-8(9)14)12(15,16)17;/h4-5,10H,21H2,1-3H3;1H/t10-;/m1./s1
InChIKeyMRBIIMOORVKVGP-HNCPQSOCSA-N
MW353.71 g/mol
LogP5.33
Rot. Bonds1

About (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride

(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride (PubChem CID 171245009) has the molecular formula C13H15ClF7N and a molecular weight of 353.71 g/mol. Its IUPAC name is (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
PubChem CID171245009
Molecular FormulaC13H15ClF7N
Molecular Weight353.71 g/mol
Exact Mass353.08
IUPAC Name(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
SMILESCC(C)(C)[C@H](N)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F.Cl
InChIInChI=1S/C13H14F7N.ClH/c1-11(2,3)10(21)9-7(13(18,19)20)4-6(5-8(9)14)12(15,16)17;/h4-5,10H,21H2,1-3H3;1H/t10-;/m1./s1
InChIKeyMRBIIMOORVKVGP-HNCPQSOCSA-N
XLogP5.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.71
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
CID 171235756
(1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171235772
(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171216128
(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171216131
(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propan-1-amine
CID 171313374
(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171271721
(4S)-4-amino-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171235804
(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171235749
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171242162
(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol
CID 171271722
(R)-cyclopentyl-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]methanamine
CID 171216145
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine
CID 171248868

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride (CID 171245009) is (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride is CC(C)(C)[C@H](N)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F.Cl.
What is the InChIKey of (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride?
The InChIKey is MRBIIMOORVKVGP-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H14F7N.ClH/c1-11(2,3)10(21)9-7(13(18,19)20)4-6(5-8(9)14)12(15,16)17;/h4-5,10H,21H2,1-3H3;1H/t10-;/m1./s1.
What are the key properties of (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride?
(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride has a molecular weight of 353.71 g/mol, XLogP of 5.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 171245009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).