3-[(1R)-1-amino-2,2-difluoroethyl]-4-hydroxy-5-methylbenzoic acid

C10H11F2NO3 — CID 171254903

IUPAC3-[(1R)-1-amino-2,2-difluoroethyl]-4-hydroxy-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc([C@@H](N)C(F)F)c1O
InChIInChI=1S/C10H11F2NO3/c1-4-2-5(10(15)16)3-6(8(4)14)7(13)9(11)12/h2-3,7,9,14H,13H2,1H3,(H,15,16)/t7-/m1/s1
InChIKeyPYTUSUSOWOSPFW-SSDOTTSWSA-N
MW231.20 g/mol
LogP1.66
Rot. Bonds3

About 3-[(1R)-1-amino-2,2-difluoroethyl]-4-hydroxy-5-methylbenzoic acid

3-[(1R)-1-amino-2,2-difluoroethyl]-4-hydroxy-5-methylbenzoic acid (PubChem CID 171254903) has the molecular formula C10H11F2NO3 and a molecular weight of 231.20 g/mol. Its IUPAC name is 3-[(1R)-1-amino-2,2-difluoroethyl]-4-hydroxy-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[(1R)-1-amino-2,2-difluoroethyl]-4-hydroxy-5-methylbenzoic acid
PubChem CID171254903
Molecular FormulaC10H11F2NO3
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name3-[(1R)-1-amino-2,2-difluoroethyl]-4-hydroxy-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc([C@@H](N)C(F)F)c1O
InChIInChI=1S/C10H11F2NO3/c1-4-2-5(10(15)16)3-6(8(4)14)7(13)9(11)12/h2-3,7,9,14H,13H2,1H3,(H,15,16)/t7-/m1/s1
InChIKeyPYTUSUSOWOSPFW-SSDOTTSWSA-N
XLogP1.66
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid
CID 66514513
3-[(1S)-1-amino-2-methoxy-2-oxoethyl]-4-hydroxy-5-methylbenzoic acid
CID 171258237
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid
CID 171258273
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride
CID 171258274
3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride
CID 171258264
3-(1-aminoethyl)-4,5-dimethylbenzoic acid
CID 117283854
3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 55274678
4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dimethylphenol
CID 130606712
ethyl 2-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-2-oxoacetate
CID 117398681
3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 66516774
3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171256114
3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid
CID 66510614

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-2,2-difluoroethyl]-4-hydroxy-5-methylbenzoic acid?
The IUPAC name of 3-[(1R)-1-amino-2,2-difluoroethyl]-4-hydroxy-5-methylbenzoic acid (CID 171254903) is 3-[(1R)-1-amino-2,2-difluoroethyl]-4-hydroxy-5-methylbenzoic acid.
What is the SMILES notation for 3-[(1R)-1-amino-2,2-difluoroethyl]-4-hydroxy-5-methylbenzoic acid?
The canonical SMILES for 3-[(1R)-1-amino-2,2-difluoroethyl]-4-hydroxy-5-methylbenzoic acid is Cc1cc(C(=O)O)cc([C@@H](N)C(F)F)c1O.
What is the InChIKey of 3-[(1R)-1-amino-2,2-difluoroethyl]-4-hydroxy-5-methylbenzoic acid?
The InChIKey is PYTUSUSOWOSPFW-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H11F2NO3/c1-4-2-5(10(15)16)3-6(8(4)14)7(13)9(11)12/h2-3,7,9,14H,13H2,1H3,(H,15,16)/t7-/m1/s1.
What are the key properties of 3-[(1R)-1-amino-2,2-difluoroethyl]-4-hydroxy-5-methylbenzoic acid?
3-[(1R)-1-amino-2,2-difluoroethyl]-4-hydroxy-5-methylbenzoic acid has a molecular weight of 231.20 g/mol, XLogP of 1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-amino-2,2-difluoroethyl]-4-hydroxy-5-methylbenzoic acid is sourced from PubChem (CID 171254903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).