(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid

C12H15ClFNO2 — CID 120511133

IUPAC(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NCc1cccc(Cl)c1F)C(=O)O
InChIInChI=1S/C12H15ClFNO2/c1-7(2)11(12(16)17)15-6-8-4-3-5-9(13)10(8)14/h3-5,7,11,15H,6H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyNFJFCNXMHAOOBJ-LLVKDONJSA-N
MW259.71 g/mol
LogP2.68
Rot. Bonds5

About (2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid

(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid (PubChem CID 120511133) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is (2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid
PubChem CID120511133
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NCc1cccc(Cl)c1F)C(=O)O
InChIInChI=1S/C12H15ClFNO2/c1-7(2)11(12(16)17)15-6-8-4-3-5-9(13)10(8)14/h3-5,7,11,15H,6H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyNFJFCNXMHAOOBJ-LLVKDONJSA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid
CID 112606709
2-[(3-chloro-2-fluorophenyl)methylamino]-N-methylpropanamide
CID 115695872
2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
CID 163331541
(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 114987154
1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 102859822
2-[(3-chloro-2-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115664155
3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylpentan-1-ol
CID 103761965
(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid
CID 120511156
1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentan-3-amine
CID 106353786
(2S)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61194258
(2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120510473
2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 81145005

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid (CID 120511133) is (2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid is CC(C)[C@@H](NCc1cccc(Cl)c1F)C(=O)O.
What is the InChIKey of (2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is NFJFCNXMHAOOBJ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-7(2)11(12(16)17)15-6-8-4-3-5-9(13)10(8)14/h3-5,7,11,15H,6H2,1-2H3,(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid?
(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 259.71 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 120511133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).