N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-ethylhexan-1-amine

C12H24ClF2N — CID 107488130

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-ethylhexan-1-amine
SMILESCCCCC(CC)CN(CCCl)CC(F)F
InChIInChI=1S/C12H24ClF2N/c1-3-5-6-11(4-2)9-16(8-7-13)10-12(14)15/h11-12H,3-10H2,1-2H3
InChIKeyZQEPXMGYDBNRFW-UHFFFAOYSA-N
MW255.78 g/mol
LogP4.01
Rot. Bonds10

About N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-ethylhexan-1-amine

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-ethylhexan-1-amine (PubChem CID 107488130) has the molecular formula C12H24ClF2N and a molecular weight of 255.78 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-ethylhexan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-ethylhexan-1-amine
PubChem CID107488130
Molecular FormulaC12H24ClF2N
Molecular Weight255.78 g/mol
Exact Mass255.16
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-ethylhexan-1-amine
SMILESCCCCC(CC)CN(CCCl)CC(F)F
InChIInChI=1S/C12H24ClF2N/c1-3-5-6-11(4-2)9-16(8-7-13)10-12(14)15/h11-12H,3-10H2,1-2H3
InChIKeyZQEPXMGYDBNRFW-UHFFFAOYSA-N
XLogP4.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.78
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-ethylhexan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-ethylhexan-1-amine (CID 107488130) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-ethylhexan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-ethylhexan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-ethylhexan-1-amine is CCCCC(CC)CN(CCCl)CC(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-ethylhexan-1-amine?
The InChIKey is ZQEPXMGYDBNRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClF2N/c1-3-5-6-11(4-2)9-16(8-7-13)10-12(14)15/h11-12H,3-10H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-ethylhexan-1-amine?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-ethylhexan-1-amine has a molecular weight of 255.78 g/mol, XLogP of 4.01, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-ethylhexan-1-amine is sourced from PubChem (CID 107488130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).