3-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2,2,2-trifluoroethyl)aniline

C12H12ClF4N — CID 106530398

IUPAC3-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2,2,2-trifluoroethyl)aniline
SMILESFc1cc(CCl)cc(N(CC(F)(F)F)C2CC2)c1
InChIInChI=1S/C12H12ClF4N/c13-6-8-3-9(14)5-11(4-8)18(10-1-2-10)7-12(15,16)17/h3-5,10H,1-2,6-7H2
InChIKeyNMSGWNSRZDZHEQ-UHFFFAOYSA-N
MW281.68 g/mol
LogP4.10
Rot. Bonds4

About 3-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2,2,2-trifluoroethyl)aniline

3-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 106530398) has the molecular formula C12H12ClF4N and a molecular weight of 281.68 g/mol. Its IUPAC name is 3-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name3-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2,2,2-trifluoroethyl)aniline
PubChem CID106530398
Molecular FormulaC12H12ClF4N
Molecular Weight281.68 g/mol
Exact Mass281.06
IUPAC Name3-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2,2,2-trifluoroethyl)aniline
SMILESFc1cc(CCl)cc(N(CC(F)(F)F)C2CC2)c1
InChIInChI=1S/C12H12ClF4N/c13-6-8-3-9(14)5-11(4-8)18(10-1-2-10)7-12(15,16)17/h3-5,10H,1-2,6-7H2
InChIKeyNMSGWNSRZDZHEQ-UHFFFAOYSA-N
XLogP4.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.68
LogP ≤ 54.10
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-(bromomethyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline
CID 107082234
5-chloro-1-N-cyclopropyl-6-fluoro-1-N-(2,2,2-trifluoroethyl)benzene-1,2,4-triamine
CID 103552923
3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 102815940
3-bromo-5-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 102815939
[3-[cyclopropyl(furan-2-ylmethyl)amino]-5-fluorophenyl]methanol
CID 106529823
2-[3-(aminomethyl)-N-cyclobutyl-5-fluoroanilino]ethanol
CID 102859732
3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 106530471
N-cyclopropyl-3-[(cyclopropylamino)methyl]-5-fluoro-N-propylaniline
CID 106532212
3,5-dichloro-6-N-cyclopropyl-6-N-(2,2,2-trifluoroethyl)pyridine-2,6-diamine
CID 102757430
4-(aminomethyl)-N-cyclopropyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 62128950
3-(chloromethyl)-5-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 106530340
1-N-cyclopropyl-2-fluoro-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine
CID 55011299

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 3-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2,2,2-trifluoroethyl)aniline (CID 106530398) is 3-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 3-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 3-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2,2,2-trifluoroethyl)aniline is Fc1cc(CCl)cc(N(CC(F)(F)F)C2CC2)c1.
What is the InChIKey of 3-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is NMSGWNSRZDZHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF4N/c13-6-8-3-9(14)5-11(4-8)18(10-1-2-10)7-12(15,16)17/h3-5,10H,1-2,6-7H2.
What are the key properties of 3-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2,2,2-trifluoroethyl)aniline?
3-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 281.68 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 106530398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).