4-(chloromethyl)-N-[1-(2-fluorophenyl)ethyl]-N,2-dimethylaniline

C17H19ClFN — CID 63567303

IUPAC4-(chloromethyl)-N-[1-(2-fluorophenyl)ethyl]-N,2-dimethylaniline
SMILESCc1cc(CCl)ccc1N(C)C(C)c1ccccc1F
InChIInChI=1S/C17H19ClFN/c1-12-10-14(11-18)8-9-17(12)20(3)13(2)15-6-4-5-7-16(15)19/h4-10,13H,11H2,1-3H3
InChIKeyKNKDIIXHLJSQIQ-UHFFFAOYSA-N
MW291.80 g/mol
LogP5.07
Rot. Bonds4

About 4-(chloromethyl)-N-[1-(2-fluorophenyl)ethyl]-N,2-dimethylaniline

4-(chloromethyl)-N-[1-(2-fluorophenyl)ethyl]-N,2-dimethylaniline (PubChem CID 63567303) has the molecular formula C17H19ClFN and a molecular weight of 291.80 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[1-(2-fluorophenyl)ethyl]-N,2-dimethylaniline.

Molecular Properties

Compound Name4-(chloromethyl)-N-[1-(2-fluorophenyl)ethyl]-N,2-dimethylaniline
PubChem CID63567303
Molecular FormulaC17H19ClFN
Molecular Weight291.80 g/mol
Exact Mass291.12
IUPAC Name4-(chloromethyl)-N-[1-(2-fluorophenyl)ethyl]-N,2-dimethylaniline
SMILESCc1cc(CCl)ccc1N(C)C(C)c1ccccc1F
InChIInChI=1S/C17H19ClFN/c1-12-10-14(11-18)8-9-17(12)20(3)13(2)15-6-4-5-7-16(15)19/h4-10,13H,11H2,1-3H3
InChIKeyKNKDIIXHLJSQIQ-UHFFFAOYSA-N
XLogP5.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.80
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-2-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-methylaniline
CID 62980166
5-(chloromethyl)-N-[1-(2-fluorophenyl)ethyl]-N-methylpyridin-2-amine
CID 62983613
4-chloro-1-N-[1-(2-fluorophenyl)ethyl]-1-N-methylbenzene-1,2-diamine
CID 62980215
4-chloro-2-N-[1-(2-fluorophenyl)ethyl]-2-N-methylbenzene-1,2-diamine
CID 115468939
2-(aminomethyl)-N-[1-(2-fluorophenyl)ethyl]-N,5-dimethylaniline
CID 62980338
4-(aminomethyl)-3-bromo-2-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-methylaniline
CID 107532357
1-[3-chloro-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol
CID 62980067
4-(chloromethyl)-N,2-dimethyl-N-phenylaniline
CID 55221919
5-(2-aminoethyl)-N-[1-(2-fluorophenyl)ethyl]-N,3-dimethylpyridin-2-amine
CID 80636823
2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methylbenzoic acid
CID 62984177
4-(chloromethyl)-N-ethyl-2-methyl-N-(2-methylphenyl)aniline
CID 63540061
3-N-[1-(2-fluorophenyl)ethyl]-3-N,2-dimethylbenzene-1,3-diamine
CID 63062748

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[1-(2-fluorophenyl)ethyl]-N,2-dimethylaniline?
The IUPAC name of 4-(chloromethyl)-N-[1-(2-fluorophenyl)ethyl]-N,2-dimethylaniline (CID 63567303) is 4-(chloromethyl)-N-[1-(2-fluorophenyl)ethyl]-N,2-dimethylaniline.
What is the SMILES notation for 4-(chloromethyl)-N-[1-(2-fluorophenyl)ethyl]-N,2-dimethylaniline?
The canonical SMILES for 4-(chloromethyl)-N-[1-(2-fluorophenyl)ethyl]-N,2-dimethylaniline is Cc1cc(CCl)ccc1N(C)C(C)c1ccccc1F.
What is the InChIKey of 4-(chloromethyl)-N-[1-(2-fluorophenyl)ethyl]-N,2-dimethylaniline?
The InChIKey is KNKDIIXHLJSQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN/c1-12-10-14(11-18)8-9-17(12)20(3)13(2)15-6-4-5-7-16(15)19/h4-10,13H,11H2,1-3H3.
What are the key properties of 4-(chloromethyl)-N-[1-(2-fluorophenyl)ethyl]-N,2-dimethylaniline?
4-(chloromethyl)-N-[1-(2-fluorophenyl)ethyl]-N,2-dimethylaniline has a molecular weight of 291.80 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[1-(2-fluorophenyl)ethyl]-N,2-dimethylaniline is sourced from PubChem (CID 63567303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).