3-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-2-fluoroaniline

C16H18ClFN2 — CID 43772875

IUPAC3-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-2-fluoroaniline
SMILESCC(Nc1cccc(Cl)c1F)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H18ClFN2/c1-11(12-7-9-13(10-8-12)20(2)3)19-15-6-4-5-14(17)16(15)18/h4-11,19H,1-3H3
InChIKeyACSHOHIKTUCRPE-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.72
Rot. Bonds4

About 3-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-2-fluoroaniline

3-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-2-fluoroaniline (PubChem CID 43772875) has the molecular formula C16H18ClFN2 and a molecular weight of 292.79 g/mol. Its IUPAC name is 3-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-2-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-2-fluoroaniline
PubChem CID43772875
Molecular FormulaC16H18ClFN2
Molecular Weight292.79 g/mol
Exact Mass292.11
IUPAC Name3-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-2-fluoroaniline
SMILESCC(Nc1cccc(Cl)c1F)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H18ClFN2/c1-11(12-7-9-13(10-8-12)20(2)3)19-15-6-4-5-14(17)16(15)18/h4-11,19H,1-3H3
InChIKeyACSHOHIKTUCRPE-UHFFFAOYSA-N
XLogP4.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-fluoro-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43085619
3-chloro-2-fluoro-N-(1-pyridin-4-ylethyl)aniline
CID 43122983
3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-fluoroaniline
CID 43122894
2,4-dichloro-N-[1-[4-(dimethylamino)phenyl]ethyl]aniline
CID 43758692
4-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]pyridin-3-amine
CID 83164376
3-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]aniline
CID 43762049
N-[1-[4-(dimethylamino)phenyl]ethyl]-2-fluoro-5-methylaniline
CID 43772756
3-chloro-2-fluoro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline
CID 43122944
2-bromo-6-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-fluoroaniline
CID 107610538
2,3-dichloro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 43096870
1-N-[1-(4-chloro-3-fluorophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 83069930
3-chloro-N-[1-(4-iodophenyl)ethyl]-2-methylaniline
CID 43758590

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-2-fluoroaniline?
The IUPAC name of 3-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-2-fluoroaniline (CID 43772875) is 3-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-2-fluoroaniline.
What is the SMILES notation for 3-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-2-fluoroaniline?
The canonical SMILES for 3-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-2-fluoroaniline is CC(Nc1cccc(Cl)c1F)c1ccc(N(C)C)cc1.
What is the InChIKey of 3-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-2-fluoroaniline?
The InChIKey is ACSHOHIKTUCRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2/c1-11(12-7-9-13(10-8-12)20(2)3)19-15-6-4-5-14(17)16(15)18/h4-11,19H,1-3H3.
What are the key properties of 3-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-2-fluoroaniline?
3-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-2-fluoroaniline has a molecular weight of 292.79 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-2-fluoroaniline is sourced from PubChem (CID 43772875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).