1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;2-hydroxybutanedioic acid

C15H17F6NO5 — CID 53396449

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;2-hydroxybutanedioic acid
SMILESCNC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C11H11F6N.C4H6O5/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;5-2(4(8)9)1-3(6)7/h3-6,18H,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyHBPYTBKIFYFGLU-UHFFFAOYSA-N
MW405.29 g/mol
LogP2.91
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;2-hydroxybutanedioic acid

1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;2-hydroxybutanedioic acid (PubChem CID 53396449) has the molecular formula C15H17F6NO5 and a molecular weight of 405.29 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;2-hydroxybutanedioic acid.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;2-hydroxybutanedioic acid
PubChem CID53396449
Molecular FormulaC15H17F6NO5
Molecular Weight405.29 g/mol
Exact Mass405.10
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;2-hydroxybutanedioic acid
SMILESCNC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C11H11F6N.C4H6O5/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;5-2(4(8)9)1-3(6)7/h3-6,18H,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyHBPYTBKIFYFGLU-UHFFFAOYSA-N
XLogP2.91
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine
CID 118492024
[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid
CID 87638740
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 82685028
3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid
CID 132543215
2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid
CID 23225987
(3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid
CID 103548042
3-[3,5-bis(trifluoromethyl)phenyl]butanamide
CID 173252522
(3R)-3-[3,5-bis(trifluoromethyl)phenyl]butanamide
CID 87395828
[(1S,2S)-1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
CID 87601818
4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878329
2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetic acid;hydrochloride
CID 87973193
3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221603

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;2-hydroxybutanedioic acid?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;2-hydroxybutanedioic acid (CID 53396449) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;2-hydroxybutanedioic acid.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;2-hydroxybutanedioic acid?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;2-hydroxybutanedioic acid is CNC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)CC(O)C(=O)O.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;2-hydroxybutanedioic acid?
The InChIKey is HBPYTBKIFYFGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F6N.C4H6O5/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;5-2(4(8)9)1-3(6)7/h3-6,18H,1-2H3;2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;2-hydroxybutanedioic acid?
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;2-hydroxybutanedioic acid has a molecular weight of 405.29 g/mol, XLogP of 2.91, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;2-hydroxybutanedioic acid is sourced from PubChem (CID 53396449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).