4-(chloromethyl)-2,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline

C14H19ClF2N2 — CID 79319880

IUPAC4-(chloromethyl)-2,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
SMILESCN(CC1CCCN1C)c1c(F)cc(CCl)cc1F
InChIInChI=1S/C14H19ClF2N2/c1-18-5-3-4-11(18)9-19(2)14-12(16)6-10(8-15)7-13(14)17/h6-7,11H,3-5,8-9H2,1-2H3
InChIKeyKNBOHBVXADRRPJ-UHFFFAOYSA-N
MW288.77 g/mol
LogP3.23
Rot. Bonds4

About 4-(chloromethyl)-2,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline

4-(chloromethyl)-2,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline (PubChem CID 79319880) has the molecular formula C14H19ClF2N2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 4-(chloromethyl)-2,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-(chloromethyl)-2,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
PubChem CID79319880
Molecular FormulaC14H19ClF2N2
Molecular Weight288.77 g/mol
Exact Mass288.12
IUPAC Name4-(chloromethyl)-2,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
SMILESCN(CC1CCCN1C)c1c(F)cc(CCl)cc1F
InChIInChI=1S/C14H19ClF2N2/c1-18-5-3-4-11(18)9-19(2)14-12(16)6-10(8-15)7-13(14)17/h6-7,11H,3-5,8-9H2,1-2H3
InChIKeyKNBOHBVXADRRPJ-UHFFFAOYSA-N
XLogP3.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-N-(cyclopentylmethyl)-2,6-difluoro-N-methylaniline
CID 63632826
4-(chloromethyl)-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyridin-2-amine
CID 105383657
4-(2-aminoethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 79318214
5-(chloromethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79312296
4-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylaniline
CID 79318756
4-(2-aminobutyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 79312079
5-fluoro-3-N-methyl-3-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,3-diamine
CID 79304677
5-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyridin-2-amine
CID 79312980
3-fluoro-N-methyl-5-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 106531044
2-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyridin-4-amine
CID 102824295
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-(1-methylpyrrolidin-2-yl)methanamine
CID 79303970
1-[4-(chloromethyl)phenyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 79308820

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
The IUPAC name of 4-(chloromethyl)-2,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline (CID 79319880) is 4-(chloromethyl)-2,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline.
What is the SMILES notation for 4-(chloromethyl)-2,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
The canonical SMILES for 4-(chloromethyl)-2,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline is CN(CC1CCCN1C)c1c(F)cc(CCl)cc1F.
What is the InChIKey of 4-(chloromethyl)-2,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
The InChIKey is KNBOHBVXADRRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF2N2/c1-18-5-3-4-11(18)9-19(2)14-12(16)6-10(8-15)7-13(14)17/h6-7,11H,3-5,8-9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
4-(chloromethyl)-2,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline has a molecular weight of 288.77 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline is sourced from PubChem (CID 79319880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).