2,3,4,5,6-pentafluoro-N-heptan-4-ylaniline

C13H16F5N — CID 115564089

IUPAC2,3,4,5,6-pentafluoro-N-heptan-4-ylaniline
SMILESCCCC(CCC)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H16F5N/c1-3-5-7(6-4-2)19-13-11(17)9(15)8(14)10(16)12(13)18/h7,19H,3-6H2,1-2H3
InChIKeyQFHIWFGLUUHPAM-UHFFFAOYSA-N
MW281.27 g/mol
LogP4.76
Rot. Bonds6

About 2,3,4,5,6-pentafluoro-N-heptan-4-ylaniline

2,3,4,5,6-pentafluoro-N-heptan-4-ylaniline (PubChem CID 115564089) has the molecular formula C13H16F5N and a molecular weight of 281.27 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-heptan-4-ylaniline.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-heptan-4-ylaniline
PubChem CID115564089
Molecular FormulaC13H16F5N
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name2,3,4,5,6-pentafluoro-N-heptan-4-ylaniline
SMILESCCCC(CCC)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H16F5N/c1-3-5-7(6-4-2)19-13-11(17)9(15)8(14)10(16)12(13)18/h7,19H,3-6H2,1-2H3
InChIKeyQFHIWFGLUUHPAM-UHFFFAOYSA-N
XLogP4.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3,5,6-tetrafluoro-4-(octan-4-ylamino)-N-(2-trimethoxysilylethyl)benzamide
CID 59172569
(2R)-2-amino-N-(2,3,4,5,6-pentafluorophenyl)pentanamide
CID 107570332
2,6-difluoro-4-nitro-N-octan-4-ylaniline
CID 106026448
4-bromo-2,5-difluoro-N-heptan-4-ylaniline
CID 107609941
4-bromo-2-fluoro-N-heptan-4-ylaniline
CID 28517550
2-(aminomethyl)-N-(2,3,4,5,6-pentafluorophenyl)pentanamide
CID 115564259
4-(difluoromethylsulfonyl)-N-heptan-4-ylaniline
CID 43683888
N-(2,3,4,5,6-pentafluorophenyl)ethanesulfonamide
CID 3375683
5-fluoro-N-hexan-3-ylpyrimidin-2-amine
CID 115750039
2-bromo-4,6-difluoro-N-undecan-6-ylaniline
CID 63423408
N-octan-4-ylaniline
CID 12779854
N-heptan-4-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 171565519

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-heptan-4-ylaniline?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-heptan-4-ylaniline (CID 115564089) is 2,3,4,5,6-pentafluoro-N-heptan-4-ylaniline.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-heptan-4-ylaniline?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-heptan-4-ylaniline is CCCC(CCC)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-heptan-4-ylaniline?
The InChIKey is QFHIWFGLUUHPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5N/c1-3-5-7(6-4-2)19-13-11(17)9(15)8(14)10(16)12(13)18/h7,19H,3-6H2,1-2H3.
What are the key properties of 2,3,4,5,6-pentafluoro-N-heptan-4-ylaniline?
2,3,4,5,6-pentafluoro-N-heptan-4-ylaniline has a molecular weight of 281.27 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-heptan-4-ylaniline is sourced from PubChem (CID 115564089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).