(1S)-1-(3,4-difluorophenyl)ethanamine;2-hydroxy-2-phenylacetic acid

C16H17F2NO3 — CID 174417631

IUPAC(1S)-1-(3,4-difluorophenyl)ethanamine;2-hydroxy-2-phenylacetic acid
SMILESC[C@H](N)c1ccc(F)c(F)c1.O=C(O)C(O)c1ccccc1
InChIInChI=1S/C8H9F2N.C8H8O3/c1-5(11)6-2-3-7(9)8(10)4-6;9-7(8(10)11)6-4-2-1-3-5-6/h2-5H,11H2,1H3;1-5,7,9H,(H,10,11)/t5-;/m0./s1
InChIKeyJQNQVAUXWCJPDG-JEDNCBNOSA-N
MW309.31 g/mol
LogP2.79
Rot. Bonds3

About (1S)-1-(3,4-difluorophenyl)ethanamine;2-hydroxy-2-phenylacetic acid

(1S)-1-(3,4-difluorophenyl)ethanamine;2-hydroxy-2-phenylacetic acid (PubChem CID 174417631) has the molecular formula C16H17F2NO3 and a molecular weight of 309.31 g/mol. Its IUPAC name is (1S)-1-(3,4-difluorophenyl)ethanamine;2-hydroxy-2-phenylacetic acid.

Molecular Properties

Compound Name(1S)-1-(3,4-difluorophenyl)ethanamine;2-hydroxy-2-phenylacetic acid
PubChem CID174417631
Molecular FormulaC16H17F2NO3
Molecular Weight309.31 g/mol
Exact Mass309.12
IUPAC Name(1S)-1-(3,4-difluorophenyl)ethanamine;2-hydroxy-2-phenylacetic acid
SMILESC[C@H](N)c1ccc(F)c(F)c1.O=C(O)C(O)c1ccccc1
InChIInChI=1S/C8H9F2N.C8H8O3/c1-5(11)6-2-3-7(9)8(10)4-6;9-7(8(10)11)6-4-2-1-3-5-6/h2-5H,11H2,1H3;1-5,7,9H,(H,10,11)/t5-;/m0./s1
InChIKeyJQNQVAUXWCJPDG-JEDNCBNOSA-N
XLogP2.79
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130
(2S)-2-aminopropanoic acid;2-(4-chlorophenyl)-2-hydroxyacetic acid
CID 70537702
(2S)-2-amino-3-methylbutanoic acid;2-hydroxy-2-phenylacetic acid
CID 67781255
(2S)-2-hydroxy-2-phenylacetic acid;trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine
CID 127255943
2-amino-1-(3,4-difluorophenyl)-2-phenylethanol
CID 62718129
acetic acid;2-hydroxy-2-phenylacetic acid
CID 67499056
(2R)-2-hydroxy-2-phenylacetic acid;hydrate
CID 69001631
(2S)-2-hydroxy-2-phenylacetic acid;hydrochloride
CID 141322731
(2S)-2-hydroxy-2-phenylacetic acid;hydrate
CID 139987845
azane;2-hydroxy-2-phenylacetic acid
CID 23617102
(2R)-2-hydroxy-2-phenylacetic acid;rhodium
CID 174857137

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-difluorophenyl)ethanamine;2-hydroxy-2-phenylacetic acid?
The IUPAC name of (1S)-1-(3,4-difluorophenyl)ethanamine;2-hydroxy-2-phenylacetic acid (CID 174417631) is (1S)-1-(3,4-difluorophenyl)ethanamine;2-hydroxy-2-phenylacetic acid.
What is the SMILES notation for (1S)-1-(3,4-difluorophenyl)ethanamine;2-hydroxy-2-phenylacetic acid?
The canonical SMILES for (1S)-1-(3,4-difluorophenyl)ethanamine;2-hydroxy-2-phenylacetic acid is C[C@H](N)c1ccc(F)c(F)c1.O=C(O)C(O)c1ccccc1.
What is the InChIKey of (1S)-1-(3,4-difluorophenyl)ethanamine;2-hydroxy-2-phenylacetic acid?
The InChIKey is JQNQVAUXWCJPDG-JEDNCBNOSA-N. The full InChI is InChI=1S/C8H9F2N.C8H8O3/c1-5(11)6-2-3-7(9)8(10)4-6;9-7(8(10)11)6-4-2-1-3-5-6/h2-5H,11H2,1H3;1-5,7,9H,(H,10,11)/t5-;/m0./s1.
What are the key properties of (1S)-1-(3,4-difluorophenyl)ethanamine;2-hydroxy-2-phenylacetic acid?
(1S)-1-(3,4-difluorophenyl)ethanamine;2-hydroxy-2-phenylacetic acid has a molecular weight of 309.31 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-difluorophenyl)ethanamine;2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 174417631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).