N-(3-chloro-2-methylprop-2-enyl)-4,4,4-trifluorobutan-2-amine

C8H13ClF3N — CID 106438292

IUPACN-(3-chloro-2-methylprop-2-enyl)-4,4,4-trifluorobutan-2-amine
SMILESCC(=CCl)CNC(C)CC(F)(F)F
InChIInChI=1S/C8H13ClF3N/c1-6(4-9)5-13-7(2)3-8(10,11)12/h4,7,13H,3,5H2,1-2H3
InChIKeyBOHVOEJFIKKGIB-UHFFFAOYSA-N
MW215.65 g/mol
LogP3.06
Rot. Bonds4

About N-(3-chloro-2-methylprop-2-enyl)-4,4,4-trifluorobutan-2-amine

N-(3-chloro-2-methylprop-2-enyl)-4,4,4-trifluorobutan-2-amine (PubChem CID 106438292) has the molecular formula C8H13ClF3N and a molecular weight of 215.65 g/mol. Its IUPAC name is N-(3-chloro-2-methylprop-2-enyl)-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound NameN-(3-chloro-2-methylprop-2-enyl)-4,4,4-trifluorobutan-2-amine
PubChem CID106438292
Molecular FormulaC8H13ClF3N
Molecular Weight215.65 g/mol
Exact Mass215.07
IUPAC NameN-(3-chloro-2-methylprop-2-enyl)-4,4,4-trifluorobutan-2-amine
SMILESCC(=CCl)CNC(C)CC(F)(F)F
InChIInChI=1S/C8H13ClF3N/c1-6(4-9)5-13-7(2)3-8(10,11)12/h4,7,13H,3,5H2,1-2H3
InChIKeyBOHVOEJFIKKGIB-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.65
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylprop-2-enyl)-4,4,4-trifluorobutan-2-amine?
The IUPAC name of N-(3-chloro-2-methylprop-2-enyl)-4,4,4-trifluorobutan-2-amine (CID 106438292) is N-(3-chloro-2-methylprop-2-enyl)-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for N-(3-chloro-2-methylprop-2-enyl)-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for N-(3-chloro-2-methylprop-2-enyl)-4,4,4-trifluorobutan-2-amine is CC(=CCl)CNC(C)CC(F)(F)F.
What is the InChIKey of N-(3-chloro-2-methylprop-2-enyl)-4,4,4-trifluorobutan-2-amine?
The InChIKey is BOHVOEJFIKKGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClF3N/c1-6(4-9)5-13-7(2)3-8(10,11)12/h4,7,13H,3,5H2,1-2H3.
What are the key properties of N-(3-chloro-2-methylprop-2-enyl)-4,4,4-trifluorobutan-2-amine?
N-(3-chloro-2-methylprop-2-enyl)-4,4,4-trifluorobutan-2-amine has a molecular weight of 215.65 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylprop-2-enyl)-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 106438292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).