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

C13H18ClF3N2 — CID 106354398

IUPACN-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)(C)C(CCCl)Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H18ClF3N2/c1-12(2,3)10(6-7-14)19-11-5-4-9(8-18-11)13(15,16)17/h4-5,8,10H,6-7H2,1-3H3,(H,18,19)
InChIKeyWWBGZIHPLKSEET-UHFFFAOYSA-N
MW294.75 g/mol
LogP4.56
Rot. Bonds4

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

N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 106354398) has the molecular formula C13H18ClF3N2 and a molecular weight of 294.75 g/mol. Its IUPAC name is N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine
PubChem CID106354398
Molecular FormulaC13H18ClF3N2
Molecular Weight294.75 g/mol
Exact Mass294.11
IUPAC NameN-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)(C)C(CCCl)Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H18ClF3N2/c1-12(2,3)10(6-7-14)19-11-5-4-9(8-18-11)13(15,16)17/h4-5,8,10H,6-7H2,1-3H3,(H,18,19)
InChIKeyWWBGZIHPLKSEET-UHFFFAOYSA-N
XLogP4.56
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 54.56
H-Bond Donors ≤ 51
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 N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine (CID 106354398) is N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine is CC(C)(C)C(CCCl)Nc1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is WWBGZIHPLKSEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N2/c1-12(2,3)10(6-7-14)19-11-5-4-9(8-18-11)13(15,16)17/h4-5,8,10H,6-7H2,1-3H3,(H,18,19).
What are the key properties of N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine?
N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 294.75 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 106354398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).