N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methylpentan-1-amine

C10H20ClF2N — CID 107487836

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methylpentan-1-amine
SMILESCC(C)CCCN(CCCl)CC(F)F
InChIInChI=1S/C10H20ClF2N/c1-9(2)4-3-6-14(7-5-11)8-10(12)13/h9-10H,3-8H2,1-2H3
InChIKeyRPSJBLZTLWTSLB-UHFFFAOYSA-N
MW227.73 g/mol
LogP3.23
Rot. Bonds8

About N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methylpentan-1-amine

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methylpentan-1-amine (PubChem CID 107487836) has the molecular formula C10H20ClF2N and a molecular weight of 227.73 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methylpentan-1-amine
PubChem CID107487836
Molecular FormulaC10H20ClF2N
Molecular Weight227.73 g/mol
Exact Mass227.13
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methylpentan-1-amine
SMILESCC(C)CCCN(CCCl)CC(F)F
InChIInChI=1S/C10H20ClF2N/c1-9(2)4-3-6-14(7-5-11)8-10(12)13/h9-10H,3-8H2,1-2H3
InChIKeyRPSJBLZTLWTSLB-UHFFFAOYSA-N
XLogP3.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 53.23
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)-4-methylpentan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methylpentan-1-amine (CID 107487836) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methylpentan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methylpentan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methylpentan-1-amine is CC(C)CCCN(CCCl)CC(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methylpentan-1-amine?
The InChIKey is RPSJBLZTLWTSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClF2N/c1-9(2)4-3-6-14(7-5-11)8-10(12)13/h9-10H,3-8H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methylpentan-1-amine?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methylpentan-1-amine has a molecular weight of 227.73 g/mol, XLogP of 3.23, 8 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)-4-methylpentan-1-amine is sourced from PubChem (CID 107487836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).