N-(4-methylpent-1-yn-3-yl)-3-(trifluoromethyl)pyridin-2-amine

C12H13F3N2 — CID 114202638

IUPACN-(4-methylpent-1-yn-3-yl)-3-(trifluoromethyl)pyridin-2-amine
SMILESC#CC(Nc1ncccc1C(F)(F)F)C(C)C
InChIInChI=1S/C12H13F3N2/c1-4-10(8(2)3)17-11-9(12(13,14)15)6-5-7-16-11/h1,5-8,10H,2-3H3,(H,16,17)
InChIKeyVRLGACCMYBWIRA-UHFFFAOYSA-N
MW242.24 g/mol
LogP3.17
Rot. Bonds3

About N-(4-methylpent-1-yn-3-yl)-3-(trifluoromethyl)pyridin-2-amine

N-(4-methylpent-1-yn-3-yl)-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 114202638) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is N-(4-methylpent-1-yn-3-yl)-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-(4-methylpent-1-yn-3-yl)-3-(trifluoromethyl)pyridin-2-amine
PubChem CID114202638
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC NameN-(4-methylpent-1-yn-3-yl)-3-(trifluoromethyl)pyridin-2-amine
SMILESC#CC(Nc1ncccc1C(F)(F)F)C(C)C
InChIInChI=1S/C12H13F3N2/c1-4-10(8(2)3)17-11-9(12(13,14)15)6-5-7-16-11/h1,5-8,10H,2-3H3,(H,16,17)
InChIKeyVRLGACCMYBWIRA-UHFFFAOYSA-N
XLogP3.17
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,3-dimethylbutan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 104828787
N-(4-chlorobutan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 83188558
N-benzhydryl-3-(trifluoromethyl)pyridin-2-amine
CID 71528051
3-methyl-2-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]butanoic acid
CID 65226846
N-heptan-2-yl-3-(trifluoromethyl)pyridin-2-amine
CID 63541338
3-methoxy-2-[[3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
CID 114155563
1-butan-2-yl-2-[3-(trifluoromethyl)-2-pyridinyl]hydrazine
CID 130198428
2,4-dimethyl-1-[[3-(trifluoromethyl)-2-pyridinyl]amino]pentan-2-ol
CID 66180973
N-ethyl-3-(trifluoromethyl)pyridin-2-amine
CID 23541253
2-cyclopropyl-2-[[3-(trifluoromethyl)-2-pyridinyl]amino]acetic acid
CID 55107908
2-propan-2-yl-3-(trifluoromethyl)pyridine
CID 59735101
4-methoxy-2-[[3-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 62478119

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpent-1-yn-3-yl)-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-(4-methylpent-1-yn-3-yl)-3-(trifluoromethyl)pyridin-2-amine (CID 114202638) is N-(4-methylpent-1-yn-3-yl)-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-(4-methylpent-1-yn-3-yl)-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-(4-methylpent-1-yn-3-yl)-3-(trifluoromethyl)pyridin-2-amine is C#CC(Nc1ncccc1C(F)(F)F)C(C)C.
What is the InChIKey of N-(4-methylpent-1-yn-3-yl)-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is VRLGACCMYBWIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2/c1-4-10(8(2)3)17-11-9(12(13,14)15)6-5-7-16-11/h1,5-8,10H,2-3H3,(H,16,17).
What are the key properties of N-(4-methylpent-1-yn-3-yl)-3-(trifluoromethyl)pyridin-2-amine?
N-(4-methylpent-1-yn-3-yl)-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 242.24 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpent-1-yn-3-yl)-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 114202638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).