(2R)-2-(2-chloro-6-fluorophenyl)-2-[methyl(2-pyrazol-1-ylethyl)amino]acetic acid

C14H15ClFN3O2 — CID 164642080

IUPAC(2R)-2-(2-chloro-6-fluorophenyl)-2-[methyl(2-pyrazol-1-ylethyl)amino]acetic acid
SMILESCN(CCn1cccn1)[C@@H](C(=O)O)c1c(F)cccc1Cl
InChIInChI=1S/C14H15ClFN3O2/c1-18(8-9-19-7-3-6-17-19)13(14(20)21)12-10(15)4-2-5-11(12)16/h2-7,13H,8-9H2,1H3,(H,20,21)/t13-/m1/s1
InChIKeyXTLMSAKKTJSPQO-CYBMUJFWSA-N
MW311.74 g/mol
LogP2.43
Rot. Bonds6

About (2R)-2-(2-chloro-6-fluorophenyl)-2-[methyl(2-pyrazol-1-ylethyl)amino]acetic acid

(2R)-2-(2-chloro-6-fluorophenyl)-2-[methyl(2-pyrazol-1-ylethyl)amino]acetic acid (PubChem CID 164642080) has the molecular formula C14H15ClFN3O2 and a molecular weight of 311.74 g/mol. Its IUPAC name is (2R)-2-(2-chloro-6-fluorophenyl)-2-[methyl(2-pyrazol-1-ylethyl)amino]acetic acid.

Molecular Properties

Compound Name(2R)-2-(2-chloro-6-fluorophenyl)-2-[methyl(2-pyrazol-1-ylethyl)amino]acetic acid
PubChem CID164642080
Molecular FormulaC14H15ClFN3O2
Molecular Weight311.74 g/mol
Exact Mass311.08
IUPAC Name(2R)-2-(2-chloro-6-fluorophenyl)-2-[methyl(2-pyrazol-1-ylethyl)amino]acetic acid
SMILESCN(CCn1cccn1)[C@@H](C(=O)O)c1c(F)cccc1Cl
InChIInChI=1S/C14H15ClFN3O2/c1-18(8-9-19-7-3-6-17-19)13(14(20)21)12-10(15)4-2-5-11(12)16/h2-7,13H,8-9H2,1H3,(H,20,21)/t13-/m1/s1
InChIKeyXTLMSAKKTJSPQO-CYBMUJFWSA-N
XLogP2.43
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-chloro-6-fluorophenyl)-2-[methyl-[3-(methylamino)-3-oxopropyl]amino]acetate
CID 86788219
(2-chloro-6-fluorophenyl)-(1-propylpyrazol-4-yl)methanol
CID 63895060
1-(2-chloro-6-fluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 43271044
1-(2,6-difluorophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol
CID 61462656
2-[acetyl(ethyl)amino]-2-(2,6-difluorophenyl)acetic acid
CID 63701942
2-(2-fluoro-6-propan-2-yloxyphenyl)-2-[methyl(2-morpholin-4-ylethyl)amino]acetic acid
CID 72904648
2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one
CID 151106233
2-(2-chloro-6-fluorophenyl)hexanoic acid
CID 175420483
2-[methyl(3-pyrazol-1-ylpropyl)amino]butanoic acid
CID 122566091
(2R)-2-(2-chloro-6-fluorophenyl)-2-(methylamino)acetic acid
CID 93280060
(2R)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)-N-methyl-N-(pyridin-2-ylmethyl)acetamide
CID 99783869
2-(2-chloro-6-fluorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetic acid
CID 83978431

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-chloro-6-fluorophenyl)-2-[methyl(2-pyrazol-1-ylethyl)amino]acetic acid?
The IUPAC name of (2R)-2-(2-chloro-6-fluorophenyl)-2-[methyl(2-pyrazol-1-ylethyl)amino]acetic acid (CID 164642080) is (2R)-2-(2-chloro-6-fluorophenyl)-2-[methyl(2-pyrazol-1-ylethyl)amino]acetic acid.
What is the SMILES notation for (2R)-2-(2-chloro-6-fluorophenyl)-2-[methyl(2-pyrazol-1-ylethyl)amino]acetic acid?
The canonical SMILES for (2R)-2-(2-chloro-6-fluorophenyl)-2-[methyl(2-pyrazol-1-ylethyl)amino]acetic acid is CN(CCn1cccn1)[C@@H](C(=O)O)c1c(F)cccc1Cl.
What is the InChIKey of (2R)-2-(2-chloro-6-fluorophenyl)-2-[methyl(2-pyrazol-1-ylethyl)amino]acetic acid?
The InChIKey is XTLMSAKKTJSPQO-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H15ClFN3O2/c1-18(8-9-19-7-3-6-17-19)13(14(20)21)12-10(15)4-2-5-11(12)16/h2-7,13H,8-9H2,1H3,(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-2-(2-chloro-6-fluorophenyl)-2-[methyl(2-pyrazol-1-ylethyl)amino]acetic acid?
(2R)-2-(2-chloro-6-fluorophenyl)-2-[methyl(2-pyrazol-1-ylethyl)amino]acetic acid has a molecular weight of 311.74 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-chloro-6-fluorophenyl)-2-[methyl(2-pyrazol-1-ylethyl)amino]acetic acid is sourced from PubChem (CID 164642080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).