3-(chloromethyl)-4,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridin-2-amine

C13H18ClF3N2 — CID 55009185

IUPAC3-(chloromethyl)-4,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridin-2-amine
SMILESCc1cc(C)c(CCl)c(N(CC(F)(F)F)C(C)C)n1
InChIInChI=1S/C13H18ClF3N2/c1-8(2)19(7-13(15,16)17)12-11(6-14)9(3)5-10(4)18-12/h5,8H,6-7H2,1-4H3
InChIKeyMCAKIKIMEDIMSM-UHFFFAOYSA-N
MW294.75 g/mol
LogP4.21
Rot. Bonds4

About 3-(chloromethyl)-4,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridin-2-amine

3-(chloromethyl)-4,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridin-2-amine (PubChem CID 55009185) has the molecular formula C13H18ClF3N2 and a molecular weight of 294.75 g/mol. Its IUPAC name is 3-(chloromethyl)-4,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-(chloromethyl)-4,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridin-2-amine
PubChem CID55009185
Molecular FormulaC13H18ClF3N2
Molecular Weight294.75 g/mol
Exact Mass294.11
IUPAC Name3-(chloromethyl)-4,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridin-2-amine
SMILESCc1cc(C)c(CCl)c(N(CC(F)(F)F)C(C)C)n1
InChIInChI=1S/C13H18ClF3N2/c1-8(2)19(7-13(15,16)17)12-11(6-14)9(3)5-10(4)18-12/h5,8H,6-7H2,1-4H3
InChIKeyMCAKIKIMEDIMSM-UHFFFAOYSA-N
XLogP4.21
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridin-2-amine?
The IUPAC name of 3-(chloromethyl)-4,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridin-2-amine (CID 55009185) is 3-(chloromethyl)-4,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridin-2-amine.
What is the SMILES notation for 3-(chloromethyl)-4,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridin-2-amine?
The canonical SMILES for 3-(chloromethyl)-4,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridin-2-amine is Cc1cc(C)c(CCl)c(N(CC(F)(F)F)C(C)C)n1.
What is the InChIKey of 3-(chloromethyl)-4,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridin-2-amine?
The InChIKey is MCAKIKIMEDIMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N2/c1-8(2)19(7-13(15,16)17)12-11(6-14)9(3)5-10(4)18-12/h5,8H,6-7H2,1-4H3.
What are the key properties of 3-(chloromethyl)-4,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridin-2-amine?
3-(chloromethyl)-4,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridin-2-amine has a molecular weight of 294.75 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridin-2-amine is sourced from PubChem (CID 55009185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).