(2S)-2-hydroxy-2-phenylacetic acid;trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine

C17H17F2NO3 — CID 127255943

IUPAC(2S)-2-hydroxy-2-phenylacetic acid;trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine
SMILESN[C@H]1C[C@@H]1c1ccc(F)c(F)c1.O=C(O)[C@@H](O)c1ccccc1
InChIInChI=1S/C9H9F2N.C8H8O3/c10-7-2-1-5(3-8(7)11)6-4-9(6)12;9-7(8(10)11)6-4-2-1-3-5-6/h1-3,6,9H,4,12H2;1-5,7,9H,(H,10,11)/t6-,9+;7-/m10/s1
InChIKeyGUESUQPLVFMJIT-HTMZDJIHSA-N
MW321.32 g/mol
LogP2.58
Rot. Bonds3

About (2S)-2-hydroxy-2-phenylacetic acid;trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine

(2S)-2-hydroxy-2-phenylacetic acid;trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine (PubChem CID 127255943) has the molecular formula C17H17F2NO3 and a molecular weight of 321.32 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-phenylacetic acid;trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-phenylacetic acid;trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine
PubChem CID127255943
Molecular FormulaC17H17F2NO3
Molecular Weight321.32 g/mol
Exact Mass321.12
IUPAC Name(2S)-2-hydroxy-2-phenylacetic acid;trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine
SMILESN[C@H]1C[C@@H]1c1ccc(F)c(F)c1.O=C(O)[C@@H](O)c1ccccc1
InChIInChI=1S/C9H9F2N.C8H8O3/c10-7-2-1-5(3-8(7)11)6-4-9(6)12;9-7(8(10)11)6-4-2-1-3-5-6/h1-3,6,9H,4,12H2;1-5,7,9H,(H,10,11)/t6-,9+;7-/m10/s1
InChIKeyGUESUQPLVFMJIT-HTMZDJIHSA-N
XLogP2.58
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-phenylacetic acid;trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine?
The IUPAC name of (2S)-2-hydroxy-2-phenylacetic acid;trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine (CID 127255943) is (2S)-2-hydroxy-2-phenylacetic acid;trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine.
What is the SMILES notation for (2S)-2-hydroxy-2-phenylacetic acid;trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine?
The canonical SMILES for (2S)-2-hydroxy-2-phenylacetic acid;trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine is N[C@H]1C[C@@H]1c1ccc(F)c(F)c1.O=C(O)[C@@H](O)c1ccccc1.
What is the InChIKey of (2S)-2-hydroxy-2-phenylacetic acid;trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine?
The InChIKey is GUESUQPLVFMJIT-HTMZDJIHSA-N. The full InChI is InChI=1S/C9H9F2N.C8H8O3/c10-7-2-1-5(3-8(7)11)6-4-9(6)12;9-7(8(10)11)6-4-2-1-3-5-6/h1-3,6,9H,4,12H2;1-5,7,9H,(H,10,11)/t6-,9+;7-/m10/s1.
What are the key properties of (2S)-2-hydroxy-2-phenylacetic acid;trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine?
(2S)-2-hydroxy-2-phenylacetic acid;trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine has a molecular weight of 321.32 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-phenylacetic acid;trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine is sourced from PubChem (CID 127255943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).