N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)pyridin-2-amine

C11H13Cl2F3N2 — CID 107867364

IUPACN-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCCC(CCl)(CCl)Nc1ncccc1C(F)(F)F
InChIInChI=1S/C11H13Cl2F3N2/c1-2-10(6-12,7-13)18-9-8(11(14,15)16)4-3-5-17-9/h3-5H,2,6-7H2,1H3,(H,17,18)
InChIKeyRNPILSCXCPTBAP-UHFFFAOYSA-N
MW301.14 g/mol
LogP4.14
Rot. Bonds5

About N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)pyridin-2-amine

N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 107867364) has the molecular formula C11H13Cl2F3N2 and a molecular weight of 301.14 g/mol. Its IUPAC name is N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID107867364
Molecular FormulaC11H13Cl2F3N2
Molecular Weight301.14 g/mol
Exact Mass300.04
IUPAC NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCCC(CCl)(CCl)Nc1ncccc1C(F)(F)F
InChIInChI=1S/C11H13Cl2F3N2/c1-2-10(6-12,7-13)18-9-8(11(14,15)16)4-3-5-17-9/h3-5H,2,6-7H2,1H3,(H,17,18)
InChIKeyRNPILSCXCPTBAP-UHFFFAOYSA-N
XLogP4.14
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 107867364) is N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)pyridin-2-amine is CCC(CCl)(CCl)Nc1ncccc1C(F)(F)F.
What is the InChIKey of N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is RNPILSCXCPTBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2F3N2/c1-2-10(6-12,7-13)18-9-8(11(14,15)16)4-3-5-17-9/h3-5H,2,6-7H2,1H3,(H,17,18).
What are the key properties of N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)pyridin-2-amine?
N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 301.14 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 107867364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).