2-(chloromethyl)-4-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)aniline

C12H14ClF4N — CID 63567113

IUPAC2-(chloromethyl)-4-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCCCN(CC(F)(F)F)c1ccc(F)cc1CCl
InChIInChI=1S/C12H14ClF4N/c1-2-5-18(8-12(15,16)17)11-4-3-10(14)6-9(11)7-13/h3-4,6H,2,5,7-8H2,1H3
InChIKeyDRTCVQBDVLOUBM-UHFFFAOYSA-N
MW283.70 g/mol
LogP4.34
Rot. Bonds5

About 2-(chloromethyl)-4-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)aniline

2-(chloromethyl)-4-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 63567113) has the molecular formula C12H14ClF4N and a molecular weight of 283.70 g/mol. Its IUPAC name is 2-(chloromethyl)-4-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name2-(chloromethyl)-4-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID63567113
Molecular FormulaC12H14ClF4N
Molecular Weight283.70 g/mol
Exact Mass283.08
IUPAC Name2-(chloromethyl)-4-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCCCN(CC(F)(F)F)c1ccc(F)cc1CCl
InChIInChI=1S/C12H14ClF4N/c1-2-5-18(8-12(15,16)17)11-4-3-10(14)6-9(11)7-13/h3-4,6H,2,5,7-8H2,1H3
InChIKeyDRTCVQBDVLOUBM-UHFFFAOYSA-N
XLogP4.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.70
LogP ≤ 54.34
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

2-(chloromethyl)-4-fluoro-N-methyl-N-propylaniline
CID 43313548
5-bromo-2-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)aniline
CID 63566929
2-(chloromethyl)-N-cyclopropyl-4-fluoro-N-propylaniline
CID 43313547
2-(aminomethyl)-N-ethyl-4-fluoro-N-propylaniline
CID 43313949
4-(aminomethyl)-2,3-difluoro-N-propyl-N-(2,2,2-trifluoroethyl)aniline
CID 107932858
2-(chloromethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline
CID 79483553
2-(2-aminoethyl)-N-ethyl-4-fluoro-N-propylaniline
CID 63783053
5-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 62492569
2-(methylaminomethyl)-N-propyl-N-(2,2,2-trifluoroethyl)aniline
CID 55008622
4-chloro-5-fluoro-2-N-propyl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 114088984
2-(ethylaminomethyl)-N-propyl-N-(2,2,2-trifluoroethyl)aniline
CID 55008675
5-chloro-6-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 55009039

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 2-(chloromethyl)-4-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)aniline (CID 63567113) is 2-(chloromethyl)-4-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 2-(chloromethyl)-4-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 2-(chloromethyl)-4-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)aniline is CCCN(CC(F)(F)F)c1ccc(F)cc1CCl.
What is the InChIKey of 2-(chloromethyl)-4-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is DRTCVQBDVLOUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF4N/c1-2-5-18(8-12(15,16)17)11-4-3-10(14)6-9(11)7-13/h3-4,6H,2,5,7-8H2,1H3.
What are the key properties of 2-(chloromethyl)-4-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)aniline?
2-(chloromethyl)-4-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 283.70 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 63567113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).