1-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;dihydrochloride

C18H22Cl2F3NO — CID 159820539

IUPAC1-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;dihydrochloride
SMILESCCC(O)C(NCc1cccc(C(F)(F)F)c1)c1ccccc1.Cl.Cl
InChIInChI=1S/C18H20F3NO.2ClH/c1-2-16(23)17(14-8-4-3-5-9-14)22-12-13-7-6-10-15(11-13)18(19,20)21;;/h3-11,16-17,22-23H,2,12H2,1H3;2*1H
InChIKeyIAKQLCKNBOQDMF-UHFFFAOYSA-N
MW396.28 g/mol
LogP5.15
Rot. Bonds6

About 1-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;dihydrochloride

1-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;dihydrochloride (PubChem CID 159820539) has the molecular formula C18H22Cl2F3NO and a molecular weight of 396.28 g/mol. Its IUPAC name is 1-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;dihydrochloride
PubChem CID159820539
Molecular FormulaC18H22Cl2F3NO
Molecular Weight396.28 g/mol
Exact Mass395.10
IUPAC Name1-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;dihydrochloride
SMILESCCC(O)C(NCc1cccc(C(F)(F)F)c1)c1ccccc1.Cl.Cl
InChIInChI=1S/C18H20F3NO.2ClH/c1-2-16(23)17(14-8-4-3-5-9-14)22-12-13-7-6-10-15(11-13)18(19,20)21;;/h3-11,16-17,22-23H,2,12H2,1H3;2*1H
InChIKeyIAKQLCKNBOQDMF-UHFFFAOYSA-N
XLogP5.15
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.28
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-(trifluoromethyl)phenyl]methyl]hexan-3-amine
CID 62119825
3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 43177982
2-[1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]phenol
CID 43192351
1-(3,5-difluorophenyl)-1-[(3-iodophenyl)methylamino]butan-2-ol
CID 142241998
(2R,3R)-3-(benzylamino)-1,1,1-trifluoro-3-phenylpropan-2-ol
CID 10685271
(2R,3S)-3-(benzylamino)-1,1,1-trifluoro-3-phenylpropan-2-ol
CID 15364761
(2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol
CID 123280578
1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 115626116
1-phenyl-N-propyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 63412549
1-iodo-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 114009985
methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 60691144
N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;dihydrochloride?
The IUPAC name of 1-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;dihydrochloride (CID 159820539) is 1-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;dihydrochloride.
What is the SMILES notation for 1-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;dihydrochloride?
The canonical SMILES for 1-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;dihydrochloride is CCC(O)C(NCc1cccc(C(F)(F)F)c1)c1ccccc1.Cl.Cl.
What is the InChIKey of 1-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;dihydrochloride?
The InChIKey is IAKQLCKNBOQDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO.2ClH/c1-2-16(23)17(14-8-4-3-5-9-14)22-12-13-7-6-10-15(11-13)18(19,20)21;;/h3-11,16-17,22-23H,2,12H2,1H3;2*1H.
What are the key properties of 1-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;dihydrochloride?
1-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;dihydrochloride has a molecular weight of 396.28 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;dihydrochloride is sourced from PubChem (CID 159820539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).