N-(4-chlorobutan-2-yl)-3-(trifluoromethyl)pyridin-2-amine

C10H12ClF3N2 — CID 83188558

IUPACN-(4-chlorobutan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
SMILESCC(CCCl)Nc1ncccc1C(F)(F)F
InChIInChI=1S/C10H12ClF3N2/c1-7(4-5-11)16-9-8(10(12,13)14)3-2-6-15-9/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyXBUYARKDEHJYHO-UHFFFAOYSA-N
MW252.67 g/mol
LogP3.53
Rot. Bonds4

About N-(4-chlorobutan-2-yl)-3-(trifluoromethyl)pyridin-2-amine

N-(4-chlorobutan-2-yl)-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 83188558) has the molecular formula C10H12ClF3N2 and a molecular weight of 252.67 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
PubChem CID83188558
Molecular FormulaC10H12ClF3N2
Molecular Weight252.67 g/mol
Exact Mass252.06
IUPAC NameN-(4-chlorobutan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
SMILESCC(CCCl)Nc1ncccc1C(F)(F)F
InChIInChI=1S/C10H12ClF3N2/c1-7(4-5-11)16-9-8(10(12,13)14)3-2-6-15-9/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyXBUYARKDEHJYHO-UHFFFAOYSA-N
XLogP3.53
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.67
LogP ≤ 53.53
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-(4-chlorobutan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-(4-chlorobutan-2-yl)-3-(trifluoromethyl)pyridin-2-amine (CID 83188558) is N-(4-chlorobutan-2-yl)-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-(4-chlorobutan-2-yl)-3-(trifluoromethyl)pyridin-2-amine is CC(CCCl)Nc1ncccc1C(F)(F)F.
What is the InChIKey of N-(4-chlorobutan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is XBUYARKDEHJYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N2/c1-7(4-5-11)16-9-8(10(12,13)14)3-2-6-15-9/h2-3,6-7H,4-5H2,1H3,(H,15,16).
What are the key properties of N-(4-chlorobutan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?
N-(4-chlorobutan-2-yl)-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 252.67 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutan-2-yl)-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 83188558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).