2,3,5,6-tetrafluoro-N-(3,3,3-trifluoropropyl)aniline

C9H6F7N — CID 107644296

IUPAC2,3,5,6-tetrafluoro-N-(3,3,3-trifluoropropyl)aniline
SMILESFc1cc(F)c(F)c(NCCC(F)(F)F)c1F
InChIInChI=1S/C9H6F7N/c10-4-3-5(11)7(13)8(6(4)12)17-2-1-9(14,15)16/h3,17H,1-2H2
InChIKeyWZCNYODKRIMEAC-UHFFFAOYSA-N
MW261.14 g/mol
LogP3.61
Rot. Bonds3

About 2,3,5,6-tetrafluoro-N-(3,3,3-trifluoropropyl)aniline

2,3,5,6-tetrafluoro-N-(3,3,3-trifluoropropyl)aniline (PubChem CID 107644296) has the molecular formula C9H6F7N and a molecular weight of 261.14 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-N-(3,3,3-trifluoropropyl)aniline.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-N-(3,3,3-trifluoropropyl)aniline
PubChem CID107644296
Molecular FormulaC9H6F7N
Molecular Weight261.14 g/mol
Exact Mass261.04
IUPAC Name2,3,5,6-tetrafluoro-N-(3,3,3-trifluoropropyl)aniline
SMILESFc1cc(F)c(F)c(NCCC(F)(F)F)c1F
InChIInChI=1S/C9H6F7N/c10-4-3-5(11)7(13)8(6(4)12)17-2-1-9(14,15)16/h3,17H,1-2H2
InChIKeyWZCNYODKRIMEAC-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-Ethylaniline
CID 7670
N-Isopropylaniline
CID 13032
N-Butylaniline
CID 14310
N-Allylaniline
CID 68525
4-Fluoro-N-methylaniline
CID 68024
N-sec-Butylaniline
CID 253532
Benzenamine, N-propyl-
CID 12153
4-fluoro-N-propylaniline
CID 22669157
Benzenamine, 4-fluoro-N-(1-methylethyl)-
CID 154403
3-fluoro-N-methylaniline
CID 2759011
N-Hexylaniline
CID 138340
Aniline, N-(2,2,2-trifluoroethyl)-
CID 9596

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-N-(3,3,3-trifluoropropyl)aniline?
The IUPAC name of 2,3,5,6-tetrafluoro-N-(3,3,3-trifluoropropyl)aniline (CID 107644296) is 2,3,5,6-tetrafluoro-N-(3,3,3-trifluoropropyl)aniline.
What is the SMILES notation for 2,3,5,6-tetrafluoro-N-(3,3,3-trifluoropropyl)aniline?
The canonical SMILES for 2,3,5,6-tetrafluoro-N-(3,3,3-trifluoropropyl)aniline is Fc1cc(F)c(F)c(NCCC(F)(F)F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-N-(3,3,3-trifluoropropyl)aniline?
The InChIKey is WZCNYODKRIMEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F7N/c10-4-3-5(11)7(13)8(6(4)12)17-2-1-9(14,15)16/h3,17H,1-2H2.
What are the key properties of 2,3,5,6-tetrafluoro-N-(3,3,3-trifluoropropyl)aniline?
2,3,5,6-tetrafluoro-N-(3,3,3-trifluoropropyl)aniline has a molecular weight of 261.14 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-N-(3,3,3-trifluoropropyl)aniline is sourced from PubChem (CID 107644296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).