[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]azanide

C12H16F3N2O- — CID 158447004

IUPAC[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]azanide
SMILESCC(C)[C@H]([NH-])CNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H16F3N2O/c1-8(2)11(16)7-17-9-3-5-10(6-4-9)18-12(13,14)15/h3-6,8,11,16-17H,7H2,1-2H3/q-1/t11-/m1/s1
InChIKeyHDMZHJSFPHDWJH-LLVKDONJSA-N
MW261.27 g/mol
LogP4.07
Rot. Bonds5

About [(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]azanide

[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]azanide (PubChem CID 158447004) has the molecular formula C12H16F3N2O- and a molecular weight of 261.27 g/mol. Its IUPAC name is [(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]azanide.

Molecular Properties

Compound Name[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]azanide
PubChem CID158447004
Molecular FormulaC12H16F3N2O-
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]azanide
SMILESCC(C)[C@H]([NH-])CNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H16F3N2O/c1-8(2)11(16)7-17-9-3-5-10(6-4-9)18-12(13,14)15/h3-6,8,11,16-17H,7H2,1-2H3/q-1/t11-/m1/s1
InChIKeyHDMZHJSFPHDWJH-LLVKDONJSA-N
XLogP4.07
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-yl-N'-[4-(trifluoromethoxy)phenyl]propane-1,3-diamine
CID 107441006
N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline
CID 20786173
N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 83157081
N'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107444522
1-(3,3-dimethylbutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 4303852
N-heptyl-4-(trifluoromethoxy)aniline
CID 43129251
N-(3-methoxypropyl)-4-(trifluoromethoxy)aniline
CID 54935363
N-(3-methylpentan-2-yl)-4-(trifluoromethoxy)aniline
CID 43095630
2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol
CID 65333064
N-tert-butyl-2-methyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 62529892
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
ethane;N-methyl-4-(trifluoromethoxy)aniline
CID 143206092

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]azanide?
The IUPAC name of [(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]azanide (CID 158447004) is [(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]azanide.
What is the SMILES notation for [(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]azanide?
The canonical SMILES for [(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]azanide is CC(C)[C@H]([NH-])CNc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]azanide?
The InChIKey is HDMZHJSFPHDWJH-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16F3N2O/c1-8(2)11(16)7-17-9-3-5-10(6-4-9)18-12(13,14)15/h3-6,8,11,16-17H,7H2,1-2H3/q-1/t11-/m1/s1.
What are the key properties of [(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]azanide?
[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]azanide has a molecular weight of 261.27 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]azanide is sourced from PubChem (CID 158447004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).