(2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid

C11H13ClFNO2 — CID 42329945

IUPAC(2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
SMILESC[C@@](CN)(Cc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C11H13ClFNO2/c1-11(6-14,10(15)16)5-7-8(12)3-2-4-9(7)13/h2-4H,5-6,14H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyFCIIPADFOOAKAY-NSHDSACASA-N
MW245.68 g/mol
LogP2.07
Rot. Bonds4

About (2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid

(2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid (PubChem CID 42329945) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is (2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
PubChem CID42329945
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name(2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
SMILESC[C@@](CN)(Cc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C11H13ClFNO2/c1-11(6-14,10(15)16)5-7-8(12)3-2-4-9(7)13/h2-4H,5-6,14H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyFCIIPADFOOAKAY-NSHDSACASA-N
XLogP2.07
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899828
2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid
CID 102639801
methyl 2-(aminomethyl)-3-(2,6-difluorophenyl)-2-methylpropanoate
CID 106487932
3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione
CID 1488014
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 79014780
3-(aminomethyl)-4-(2-chloro-6-fluorophenyl)-3-phenylbutan-2-ol
CID 66431963
N-(2-amino-2-methylpropyl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 81483240
2-[(2-chloro-6-fluorophenyl)methyl]-2-phenylbutan-1-amine
CID 63523052
(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylbutanoic acid
CID 97161034
3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071615
1-(2,6-dichlorophenyl)-3-(2-fluorophenyl)-2-methylpropan-2-ol
CID 114832731
1-(2-chloro-6-fluorophenyl)-2-(2-fluorophenyl)propan-2-ol
CID 61496162

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid?
The IUPAC name of (2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid (CID 42329945) is (2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid is C[C@@](CN)(Cc1c(F)cccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid?
The InChIKey is FCIIPADFOOAKAY-NSHDSACASA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-11(6-14,10(15)16)5-7-8(12)3-2-4-9(7)13/h2-4H,5-6,14H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid?
(2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid has a molecular weight of 245.68 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 42329945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).