(2R)-2-[(5-chloro-2-fluorophenyl)methylamino]-3,3-dimethylbutanamide

C13H18ClFN2O — CID 99825957

IUPAC(2R)-2-[(5-chloro-2-fluorophenyl)methylamino]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@@H](NCc1cc(Cl)ccc1F)C(N)=O
InChIInChI=1S/C13H18ClFN2O/c1-13(2,3)11(12(16)18)17-7-8-6-9(14)4-5-10(8)15/h4-6,11,17H,7H2,1-3H3,(H2,16,18)/t11-/m0/s1
InChIKeyUXPMDQAHQCIDGA-NSHDSACASA-N
MW272.75 g/mol
LogP2.47
Rot. Bonds4

About (2R)-2-[(5-chloro-2-fluorophenyl)methylamino]-3,3-dimethylbutanamide

(2R)-2-[(5-chloro-2-fluorophenyl)methylamino]-3,3-dimethylbutanamide (PubChem CID 99825957) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is (2R)-2-[(5-chloro-2-fluorophenyl)methylamino]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(5-chloro-2-fluorophenyl)methylamino]-3,3-dimethylbutanamide
PubChem CID99825957
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name(2R)-2-[(5-chloro-2-fluorophenyl)methylamino]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@@H](NCc1cc(Cl)ccc1F)C(N)=O
InChIInChI=1S/C13H18ClFN2O/c1-13(2,3)11(12(16)18)17-7-8-6-9(14)4-5-10(8)15/h4-6,11,17H,7H2,1-3H3,(H2,16,18)/t11-/m0/s1
InChIKeyUXPMDQAHQCIDGA-NSHDSACASA-N
XLogP2.47
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chlorophenyl)methylamino]-3,3-dimethylbutanamide
CID 119127733
2-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylbutanamide
CID 119124785
2-[(3-fluoro-4-methoxyphenyl)methylamino]-3,3-dimethylbutanamide
CID 119127723
methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate
CID 104979957
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate
CID 114841893
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 114842197
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 60984555
4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid
CID 107452710
(2R)-2-[(5-chloro-2-fluorophenyl)methylamino]butan-1-ol
CID 96910013
2-[(4-bromophenyl)methylamino]-3,3-dimethylbutanamide
CID 119124787
N-tert-butyl-2-[(5-chloro-2-fluorophenyl)methylamino]acetamide
CID 115761650
2-[(2-bromo-4-chlorophenyl)methylamino]propanamide
CID 81495277

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-chloro-2-fluorophenyl)methylamino]-3,3-dimethylbutanamide?
The IUPAC name of (2R)-2-[(5-chloro-2-fluorophenyl)methylamino]-3,3-dimethylbutanamide (CID 99825957) is (2R)-2-[(5-chloro-2-fluorophenyl)methylamino]-3,3-dimethylbutanamide.
What is the SMILES notation for (2R)-2-[(5-chloro-2-fluorophenyl)methylamino]-3,3-dimethylbutanamide?
The canonical SMILES for (2R)-2-[(5-chloro-2-fluorophenyl)methylamino]-3,3-dimethylbutanamide is CC(C)(C)[C@@H](NCc1cc(Cl)ccc1F)C(N)=O.
What is the InChIKey of (2R)-2-[(5-chloro-2-fluorophenyl)methylamino]-3,3-dimethylbutanamide?
The InChIKey is UXPMDQAHQCIDGA-NSHDSACASA-N. The full InChI is InChI=1S/C13H18ClFN2O/c1-13(2,3)11(12(16)18)17-7-8-6-9(14)4-5-10(8)15/h4-6,11,17H,7H2,1-3H3,(H2,16,18)/t11-/m0/s1.
What are the key properties of (2R)-2-[(5-chloro-2-fluorophenyl)methylamino]-3,3-dimethylbutanamide?
(2R)-2-[(5-chloro-2-fluorophenyl)methylamino]-3,3-dimethylbutanamide has a molecular weight of 272.75 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-chloro-2-fluorophenyl)methylamino]-3,3-dimethylbutanamide is sourced from PubChem (CID 99825957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).