3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine

C13H17Cl2F3N2 — CID 106354539

IUPAC3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)(C)C(CCCl)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H17Cl2F3N2/c1-12(2,3)10(4-5-14)20-11-9(15)6-8(7-19-11)13(16,17)18/h6-7,10H,4-5H2,1-3H3,(H,19,20)
InChIKeyDMLMGAZYZADCCA-UHFFFAOYSA-N
MW329.19 g/mol
LogP5.21
Rot. Bonds4

About 3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine

3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 106354539) has the molecular formula C13H17Cl2F3N2 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine
PubChem CID106354539
Molecular FormulaC13H17Cl2F3N2
Molecular Weight329.19 g/mol
Exact Mass328.07
IUPAC Name3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)(C)C(CCCl)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H17Cl2F3N2/c1-12(2,3)10(4-5-14)20-11-9(15)6-8(7-19-11)13(16,17)18/h6-7,10H,4-5H2,1-3H3,(H,19,20)
InChIKeyDMLMGAZYZADCCA-UHFFFAOYSA-N
XLogP5.21
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.19
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine
CID 106354398
3-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butane-1,3-diamine
CID 83180248
N-but-3-yn-2-yl-3-chloro-5-(trifluoromethyl)pyridin-2-amine
CID 114382946
3-chloro-N-(3-methylpentan-2-yl)-5-(trifluoromethyl)pyridin-2-amine
CID 63541959
3-chloro-N-(3-ethylpentan-2-yl)-5-(trifluoromethyl)pyridin-2-amine
CID 63838693
3-chloro-N-(1-chloro-3-methoxypropan-2-yl)-5-(trifluoromethyl)pyridin-2-amine
CID 106181945
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pentan-1-ol
CID 113240572
3-chloro-N-(5-chloropentyl)-5-(trifluoromethyl)pyridin-2-amine
CID 107320716
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol
CID 43388784
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol
CID 53410038
3-chloro-N-(1-methoxypropan-2-yl)-5-(trifluoromethyl)pyridin-2-amine
CID 43080874
3-chloro-N-octan-2-yl-5-(trifluoromethyl)pyridin-2-amine
CID 63540407

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine (CID 106354539) is 3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine is CC(C)(C)C(CCCl)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is DMLMGAZYZADCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2F3N2/c1-12(2,3)10(4-5-14)20-11-9(15)6-8(7-19-11)13(16,17)18/h6-7,10H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine?
3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 329.19 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 106354539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).