4-(chloromethyl)-N-ethyl-2,6-difluoro-N-propylaniline

C12H16ClF2N — CID 63077412

IUPAC4-(chloromethyl)-N-ethyl-2,6-difluoro-N-propylaniline
SMILESCCCN(CC)c1c(F)cc(CCl)cc1F
InChIInChI=1S/C12H16ClF2N/c1-3-5-16(4-2)12-10(14)6-9(8-13)7-11(12)15/h6-7H,3-5,8H2,1-2H3
InChIKeyMNJZESVBJWDEKL-UHFFFAOYSA-N
MW247.72 g/mol
LogP3.94
Rot. Bonds5

About 4-(chloromethyl)-N-ethyl-2,6-difluoro-N-propylaniline

4-(chloromethyl)-N-ethyl-2,6-difluoro-N-propylaniline (PubChem CID 63077412) has the molecular formula C12H16ClF2N and a molecular weight of 247.72 g/mol. Its IUPAC name is 4-(chloromethyl)-N-ethyl-2,6-difluoro-N-propylaniline.

Molecular Properties

Compound Name4-(chloromethyl)-N-ethyl-2,6-difluoro-N-propylaniline
PubChem CID63077412
Molecular FormulaC12H16ClF2N
Molecular Weight247.72 g/mol
Exact Mass247.09
IUPAC Name4-(chloromethyl)-N-ethyl-2,6-difluoro-N-propylaniline
SMILESCCCN(CC)c1c(F)cc(CCl)cc1F
InChIInChI=1S/C12H16ClF2N/c1-3-5-16(4-2)12-10(14)6-9(8-13)7-11(12)15/h6-7H,3-5,8H2,1-2H3
InChIKeyMNJZESVBJWDEKL-UHFFFAOYSA-N
XLogP3.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.94
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 4-(chloromethyl)-N-ethyl-2,6-difluoro-N-propylaniline?
The IUPAC name of 4-(chloromethyl)-N-ethyl-2,6-difluoro-N-propylaniline (CID 63077412) is 4-(chloromethyl)-N-ethyl-2,6-difluoro-N-propylaniline.
What is the SMILES notation for 4-(chloromethyl)-N-ethyl-2,6-difluoro-N-propylaniline?
The canonical SMILES for 4-(chloromethyl)-N-ethyl-2,6-difluoro-N-propylaniline is CCCN(CC)c1c(F)cc(CCl)cc1F.
What is the InChIKey of 4-(chloromethyl)-N-ethyl-2,6-difluoro-N-propylaniline?
The InChIKey is MNJZESVBJWDEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2N/c1-3-5-16(4-2)12-10(14)6-9(8-13)7-11(12)15/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 4-(chloromethyl)-N-ethyl-2,6-difluoro-N-propylaniline?
4-(chloromethyl)-N-ethyl-2,6-difluoro-N-propylaniline has a molecular weight of 247.72 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-ethyl-2,6-difluoro-N-propylaniline is sourced from PubChem (CID 63077412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).