2,4,5-trifluoro-N-(fluoromethyl)-N-hexyl-3-(1,1,2,2,2-pentafluoroethyl)aniline

C15H16F9N — CID 22637413

IUPAC2,4,5-trifluoro-N-(fluoromethyl)-N-hexyl-3-(1,1,2,2,2-pentafluoroethyl)aniline
SMILESCCCCCCN(CF)c1cc(F)c(F)c(C(F)(F)C(F)(F)F)c1F
InChIInChI=1S/C15H16F9N/c1-2-3-4-5-6-25(8-16)10-7-9(17)12(18)11(13(10)19)14(20,21)15(22,23)24/h7H,2-6,8H2,1H3
InChIKeyJMLQBZFNYGNFJN-UHFFFAOYSA-N
MW381.28 g/mol
LogP6.07
Rot. Bonds8

About 2,4,5-trifluoro-N-(fluoromethyl)-N-hexyl-3-(1,1,2,2,2-pentafluoroethyl)aniline

2,4,5-trifluoro-N-(fluoromethyl)-N-hexyl-3-(1,1,2,2,2-pentafluoroethyl)aniline (PubChem CID 22637413) has the molecular formula C15H16F9N and a molecular weight of 381.28 g/mol. Its IUPAC name is 2,4,5-trifluoro-N-(fluoromethyl)-N-hexyl-3-(1,1,2,2,2-pentafluoroethyl)aniline.

Molecular Properties

Compound Name2,4,5-trifluoro-N-(fluoromethyl)-N-hexyl-3-(1,1,2,2,2-pentafluoroethyl)aniline
PubChem CID22637413
Molecular FormulaC15H16F9N
Molecular Weight381.28 g/mol
Exact Mass381.11
IUPAC Name2,4,5-trifluoro-N-(fluoromethyl)-N-hexyl-3-(1,1,2,2,2-pentafluoroethyl)aniline
SMILESCCCCCCN(CF)c1cc(F)c(F)c(C(F)(F)C(F)(F)F)c1F
InChIInChI=1S/C15H16F9N/c1-2-3-4-5-6-25(8-16)10-7-9(17)12(18)11(13(10)19)14(20,21)15(22,23)24/h7H,2-6,8H2,1H3
InChIKeyJMLQBZFNYGNFJN-UHFFFAOYSA-N
XLogP6.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.28
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,4,5-trifluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-methyl-3-(1,1,2,2,2-pentafluoroethyl)aniline
CID 22637868
2,4,5-trifluoro-N-methyl-N-(2-methylpentyl)-3-(1,1,2,2,2-pentafluoroethyl)aniline
CID 22637791
2,4-difluoro-N-hexyl-N-nonylaniline
CID 22637380
N-(fluoromethyl)-N-hexylaniline
CID 22637345
2,3,4,5,6-pentafluoro-N-nonadecyl-N-octadecylaniline
CID 175415242
ethyl-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide
CID 22637727
4,5-dibromo-1-N,1-N,2-N,2-N-tetra(icosyl)benzene-1,2-diamine
CID 159848569
2,4,5-trifluoro-N-hexyl-3-methoxy-N-(2,4,5-trifluoro-3-methoxybenzoyl)benzamide
CID 91730464
4-fluoro-N,N-dioctylaniline
CID 91747748
(5-ethyl-2-methyloctyl)-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide
CID 22637794
2,4,5-trifluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)aniline
CID 22638145
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-N-(fluoromethyl)-N-hexyl-3-(1,1,2,2,2-pentafluoroethyl)aniline?
The IUPAC name of 2,4,5-trifluoro-N-(fluoromethyl)-N-hexyl-3-(1,1,2,2,2-pentafluoroethyl)aniline (CID 22637413) is 2,4,5-trifluoro-N-(fluoromethyl)-N-hexyl-3-(1,1,2,2,2-pentafluoroethyl)aniline.
What is the SMILES notation for 2,4,5-trifluoro-N-(fluoromethyl)-N-hexyl-3-(1,1,2,2,2-pentafluoroethyl)aniline?
The canonical SMILES for 2,4,5-trifluoro-N-(fluoromethyl)-N-hexyl-3-(1,1,2,2,2-pentafluoroethyl)aniline is CCCCCCN(CF)c1cc(F)c(F)c(C(F)(F)C(F)(F)F)c1F.
What is the InChIKey of 2,4,5-trifluoro-N-(fluoromethyl)-N-hexyl-3-(1,1,2,2,2-pentafluoroethyl)aniline?
The InChIKey is JMLQBZFNYGNFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F9N/c1-2-3-4-5-6-25(8-16)10-7-9(17)12(18)11(13(10)19)14(20,21)15(22,23)24/h7H,2-6,8H2,1H3.
What are the key properties of 2,4,5-trifluoro-N-(fluoromethyl)-N-hexyl-3-(1,1,2,2,2-pentafluoroethyl)aniline?
2,4,5-trifluoro-N-(fluoromethyl)-N-hexyl-3-(1,1,2,2,2-pentafluoroethyl)aniline has a molecular weight of 381.28 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-N-(fluoromethyl)-N-hexyl-3-(1,1,2,2,2-pentafluoroethyl)aniline is sourced from PubChem (CID 22637413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).