(2R)-2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutanamide

C12H16ClFN2O — CID 99828862

IUPAC(2R)-2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutanamide
SMILESCC[C@@](C)(NCc1ccc(F)c(Cl)c1)C(N)=O
InChIInChI=1S/C12H16ClFN2O/c1-3-12(2,11(15)17)16-7-8-4-5-10(14)9(13)6-8/h4-6,16H,3,7H2,1-2H3,(H2,15,17)/t12-/m1/s1
InChIKeyICSOEMKJVKAHDZ-GFCCVEGCSA-N
MW258.72 g/mol
LogP2.22
Rot. Bonds5

About (2R)-2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutanamide

(2R)-2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutanamide (PubChem CID 99828862) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is (2R)-2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutanamide
PubChem CID99828862
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC Name(2R)-2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutanamide
SMILESCC[C@@](C)(NCc1ccc(F)c(Cl)c1)C(N)=O
InChIInChI=1S/C12H16ClFN2O/c1-3-12(2,11(15)17)16-7-8-4-5-10(14)9(13)6-8/h4-6,16H,3,7H2,1-2H3,(H2,15,17)/t12-/m1/s1
InChIKeyICSOEMKJVKAHDZ-GFCCVEGCSA-N
XLogP2.22
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol
CID 81145012
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 62539285
2-[(3,4-dichlorophenyl)methylamino]-2-methylbutanoic acid
CID 79791567
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide
CID 81489065
2-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpropane-1,2-diamine
CID 115131945
2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 75355894
(2R)-2-[(3-bromophenyl)methylamino]-2-methylbutanamide
CID 97341035
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide
CID 65266643
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
N'-[(3-chloro-4-fluorophenyl)methyl]oxamide
CID 115191859
2-[[3-(methoxymethyl)phenyl]methylamino]-2-methylbutanamide
CID 113299102
(2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119707921

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutanamide?
The IUPAC name of (2R)-2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutanamide (CID 99828862) is (2R)-2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutanamide.
What is the SMILES notation for (2R)-2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutanamide?
The canonical SMILES for (2R)-2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutanamide is CC[C@@](C)(NCc1ccc(F)c(Cl)c1)C(N)=O.
What is the InChIKey of (2R)-2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutanamide?
The InChIKey is ICSOEMKJVKAHDZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c1-3-12(2,11(15)17)16-7-8-4-5-10(14)9(13)6-8/h4-6,16H,3,7H2,1-2H3,(H2,15,17)/t12-/m1/s1.
What are the key properties of (2R)-2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutanamide?
(2R)-2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutanamide has a molecular weight of 258.72 g/mol, XLogP of 2.22, 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-4-fluorophenyl)methylamino]-2-methylbutanamide is sourced from PubChem (CID 99828862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).