4-(chloromethyl)-2,6-difluoro-N,N-dipropylaniline

C13H18ClF2N — CID 63539614

IUPAC4-(chloromethyl)-2,6-difluoro-N,N-dipropylaniline
SMILESCCCN(CCC)c1c(F)cc(CCl)cc1F
InChIInChI=1S/C13H18ClF2N/c1-3-5-17(6-4-2)13-11(15)7-10(9-14)8-12(13)16/h7-8H,3-6,9H2,1-2H3
InChIKeyBXCHCUIQIQLJPQ-UHFFFAOYSA-N
MW261.74 g/mol
LogP4.33
Rot. Bonds6

About 4-(chloromethyl)-2,6-difluoro-N,N-dipropylaniline

4-(chloromethyl)-2,6-difluoro-N,N-dipropylaniline (PubChem CID 63539614) has the molecular formula C13H18ClF2N and a molecular weight of 261.74 g/mol. Its IUPAC name is 4-(chloromethyl)-2,6-difluoro-N,N-dipropylaniline.

Molecular Properties

Compound Name4-(chloromethyl)-2,6-difluoro-N,N-dipropylaniline
PubChem CID63539614
Molecular FormulaC13H18ClF2N
Molecular Weight261.74 g/mol
Exact Mass261.11
IUPAC Name4-(chloromethyl)-2,6-difluoro-N,N-dipropylaniline
SMILESCCCN(CCC)c1c(F)cc(CCl)cc1F
InChIInChI=1S/C13H18ClF2N/c1-3-5-17(6-4-2)13-11(15)7-10(9-14)8-12(13)16/h7-8H,3-6,9H2,1-2H3
InChIKeyBXCHCUIQIQLJPQ-UHFFFAOYSA-N
XLogP4.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.74
LogP ≤ 54.33
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)-2,6-difluoro-N,N-dipropylaniline?
The IUPAC name of 4-(chloromethyl)-2,6-difluoro-N,N-dipropylaniline (CID 63539614) is 4-(chloromethyl)-2,6-difluoro-N,N-dipropylaniline.
What is the SMILES notation for 4-(chloromethyl)-2,6-difluoro-N,N-dipropylaniline?
The canonical SMILES for 4-(chloromethyl)-2,6-difluoro-N,N-dipropylaniline is CCCN(CCC)c1c(F)cc(CCl)cc1F.
What is the InChIKey of 4-(chloromethyl)-2,6-difluoro-N,N-dipropylaniline?
The InChIKey is BXCHCUIQIQLJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2N/c1-3-5-17(6-4-2)13-11(15)7-10(9-14)8-12(13)16/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2,6-difluoro-N,N-dipropylaniline?
4-(chloromethyl)-2,6-difluoro-N,N-dipropylaniline has a molecular weight of 261.74 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2,6-difluoro-N,N-dipropylaniline is sourced from PubChem (CID 63539614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).