N-chloro-N,2-bis(trifluoromethyl)aniline

C8H4ClF6N — CID 88613583

IUPACN-chloro-N,2-bis(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccccc1N(Cl)C(F)(F)F
InChIInChI=1S/C8H4ClF6N/c9-16(8(13,14)15)6-4-2-1-3-5(6)7(10,11)12/h1-4H
InChIKeyUKJIJMFPMQASDI-UHFFFAOYSA-N
MW263.57 g/mol
LogP4.19
Rot. Bonds1

About N-chloro-N,2-bis(trifluoromethyl)aniline

N-chloro-N,2-bis(trifluoromethyl)aniline (PubChem CID 88613583) has the molecular formula C8H4ClF6N and a molecular weight of 263.57 g/mol. Its IUPAC name is N-chloro-N,2-bis(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-chloro-N,2-bis(trifluoromethyl)aniline
PubChem CID88613583
Molecular FormulaC8H4ClF6N
Molecular Weight263.57 g/mol
Exact Mass262.99
IUPAC NameN-chloro-N,2-bis(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccccc1N(Cl)C(F)(F)F
InChIInChI=1S/C8H4ClF6N/c9-16(8(13,14)15)6-4-2-1-3-5(6)7(10,11)12/h1-4H
InChIKeyUKJIJMFPMQASDI-UHFFFAOYSA-N
XLogP4.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.57
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-chloro-N,2-bis(trifluoromethyl)aniline?
The IUPAC name of N-chloro-N,2-bis(trifluoromethyl)aniline (CID 88613583) is N-chloro-N,2-bis(trifluoromethyl)aniline.
What is the SMILES notation for N-chloro-N,2-bis(trifluoromethyl)aniline?
The canonical SMILES for N-chloro-N,2-bis(trifluoromethyl)aniline is FC(F)(F)c1ccccc1N(Cl)C(F)(F)F.
What is the InChIKey of N-chloro-N,2-bis(trifluoromethyl)aniline?
The InChIKey is UKJIJMFPMQASDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF6N/c9-16(8(13,14)15)6-4-2-1-3-5(6)7(10,11)12/h1-4H.
What are the key properties of N-chloro-N,2-bis(trifluoromethyl)aniline?
N-chloro-N,2-bis(trifluoromethyl)aniline has a molecular weight of 263.57 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N,2-bis(trifluoromethyl)aniline is sourced from PubChem (CID 88613583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).