2-chloro-4-(chloromethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)aniline

C11H12Cl2F3N — CID 81152373

IUPAC2-chloro-4-(chloromethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCCN(CC(F)(F)F)c1ccc(CCl)cc1Cl
InChIInChI=1S/C11H12Cl2F3N/c1-2-17(7-11(14,15)16)10-4-3-8(6-12)5-9(10)13/h3-5H,2,6-7H2,1H3
InChIKeyYCDKGFBFFRSIDB-UHFFFAOYSA-N
MW286.12 g/mol
LogP4.47
Rot. Bonds4

About 2-chloro-4-(chloromethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)aniline

2-chloro-4-(chloromethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 81152373) has the molecular formula C11H12Cl2F3N and a molecular weight of 286.12 g/mol. Its IUPAC name is 2-chloro-4-(chloromethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name2-chloro-4-(chloromethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID81152373
Molecular FormulaC11H12Cl2F3N
Molecular Weight286.12 g/mol
Exact Mass285.03
IUPAC Name2-chloro-4-(chloromethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCCN(CC(F)(F)F)c1ccc(CCl)cc1Cl
InChIInChI=1S/C11H12Cl2F3N/c1-2-17(7-11(14,15)16)10-4-3-8(6-12)5-9(10)13/h3-5H,2,6-7H2,1H3
InChIKeyYCDKGFBFFRSIDB-UHFFFAOYSA-N
XLogP4.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 54.47
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-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
CID 63087010
4-(bromomethyl)-2-chloro-N,N-diethylaniline
CID 107078904
2-chloro-4-(chloromethyl)-N-ethyl-N-(thiophen-2-ylmethyl)aniline
CID 81152269
2-[2-chloro-4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107481491
2-chloro-4-(chloromethyl)-N,N-bis(3-methylbutyl)aniline
CID 107870442
2-(2-aminoethyl)-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
CID 114861049
2-chloro-4-(chloromethyl)-N-ethyl-N-(2-fluorophenyl)aniline
CID 81151857
4-(bromomethyl)-2-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 107082262
4-[(tert-butylamino)methyl]-N-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 62123132
2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
CID 114850191
4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-ethylaniline
CID 107083795
2-chloro-4-(chloromethyl)-N-methyl-N-pentan-2-ylaniline
CID 81151954

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(chloromethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 2-chloro-4-(chloromethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)aniline (CID 81152373) is 2-chloro-4-(chloromethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 2-chloro-4-(chloromethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 2-chloro-4-(chloromethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)aniline is CCN(CC(F)(F)F)c1ccc(CCl)cc1Cl.
What is the InChIKey of 2-chloro-4-(chloromethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is YCDKGFBFFRSIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2F3N/c1-2-17(7-11(14,15)16)10-4-3-8(6-12)5-9(10)13/h3-5H,2,6-7H2,1H3.
What are the key properties of 2-chloro-4-(chloromethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)aniline?
2-chloro-4-(chloromethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 286.12 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(chloromethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 81152373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).