(2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide

C14H19F3N2O2 — CID 61260128

IUPAC(2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
SMILESCC(C)(C)[C@H](N)C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H19F3N2O2/c1-13(2,3)11(18)12(20)19-8-9-4-6-10(7-5-9)21-14(15,16)17/h4-7,11H,8,18H2,1-3H3,(H,19,20)/t11-/m1/s1
InChIKeyZIKMKHHATJTMFS-LLVKDONJSA-N
MW304.31 g/mol
LogP2.57
Rot. Bonds4

About (2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide

(2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide (PubChem CID 61260128) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
PubChem CID61260128
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
SMILESCC(C)(C)[C@H](N)C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H19F3N2O2/c1-13(2,3)11(18)12(20)19-8-9-4-6-10(7-5-9)21-14(15,16)17/h4-7,11H,8,18H2,1-3H3,(H,19,20)/t11-/m1/s1
InChIKeyZIKMKHHATJTMFS-LLVKDONJSA-N
XLogP2.57
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 54757279
2-amino-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 61258507
2-amino-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 61258868
3-amino-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 61258869
2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 43168090
methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate
CID 61274721
(2R)-2-amino-N-[(4-bromophenyl)methyl]-3,3-dimethylbutanamide
CID 103928385
3-(ethylamino)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 62838028
(2S)-2-amino-N-[[4-(ethoxymethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 119718278
2-amino-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanamide
CID 110460128
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
(2S)-2-amino-3,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide
CID 61148496

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide (CID 61260128) is (2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide is CC(C)(C)[C@H](N)C(=O)NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide?
The InChIKey is ZIKMKHHATJTMFS-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-13(2,3)11(18)12(20)19-8-9-4-6-10(7-5-9)21-14(15,16)17/h4-7,11H,8,18H2,1-3H3,(H,19,20)/t11-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide?
(2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide has a molecular weight of 304.31 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide is sourced from PubChem (CID 61260128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).