2,3,4,5,6-pentafluoro-N-(4,4,4-trifluorobutyl)aniline

C10H7F8N — CID 115520487

IUPAC2,3,4,5,6-pentafluoro-N-(4,4,4-trifluorobutyl)aniline
SMILESFc1c(F)c(F)c(NCCCC(F)(F)F)c(F)c1F
InChIInChI=1S/C10H7F8N/c11-4-5(12)7(14)9(8(15)6(4)13)19-3-1-2-10(16,17)18/h19H,1-3H2
InChIKeyOGCBCVCKVNFUSO-UHFFFAOYSA-N
MW293.16 g/mol
LogP4.14
Rot. Bonds4

About 2,3,4,5,6-pentafluoro-N-(4,4,4-trifluorobutyl)aniline

2,3,4,5,6-pentafluoro-N-(4,4,4-trifluorobutyl)aniline (PubChem CID 115520487) has the molecular formula C10H7F8N and a molecular weight of 293.16 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-(4,4,4-trifluorobutyl)aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-(4,4,4-trifluorobutyl)aniline
PubChem CID115520487
Molecular FormulaC10H7F8N
Molecular Weight293.16 g/mol
Exact Mass293.05
IUPAC Name2,3,4,5,6-pentafluoro-N-(4,4,4-trifluorobutyl)aniline
SMILESFc1c(F)c(F)c(NCCCC(F)(F)F)c(F)c1F
InChIInChI=1S/C10H7F8N/c11-4-5(12)7(14)9(8(15)6(4)13)19-3-1-2-10(16,17)18/h19H,1-3H2
InChIKeyOGCBCVCKVNFUSO-UHFFFAOYSA-N
XLogP4.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 54.14
H-Bond Donors ≤ 51
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': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3,5,6-tetrafluoro-N-(3,3,3-trifluoropropyl)aniline
CID 107644296
3,5-difluoro-N-(4,4,4-trifluorobutyl)aniline
CID 115513493
3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 79040621
4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)aniline
CID 113326312
3-fluoro-5-methyl-N-(4,4,4-trifluorobutyl)aniline
CID 115513789
4-chloro-3-fluoro-N-(4,4,4-trifluorobutyl)aniline
CID 115513611
4-phenyl-N-(4,4,4-trifluorobutyl)aniline
CID 115513665
5-iodo-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine
CID 104844015
2-chloro-N-(4,4,4-trifluorobutyl)aniline
CID 115513479
2,3,5,6-tetrafluoro-4-(3-sulfanylpropylamino)phenol
CID 146590652
5-chloro-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine
CID 79566523
4,4,4-trifluorobutylhydrazine;hydrochloride
CID 154804837

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-(4,4,4-trifluorobutyl)aniline?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-(4,4,4-trifluorobutyl)aniline (CID 115520487) is 2,3,4,5,6-pentafluoro-N-(4,4,4-trifluorobutyl)aniline.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-(4,4,4-trifluorobutyl)aniline?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-(4,4,4-trifluorobutyl)aniline is Fc1c(F)c(F)c(NCCCC(F)(F)F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-(4,4,4-trifluorobutyl)aniline?
The InChIKey is OGCBCVCKVNFUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F8N/c11-4-5(12)7(14)9(8(15)6(4)13)19-3-1-2-10(16,17)18/h19H,1-3H2.
What are the key properties of 2,3,4,5,6-pentafluoro-N-(4,4,4-trifluorobutyl)aniline?
2,3,4,5,6-pentafluoro-N-(4,4,4-trifluorobutyl)aniline has a molecular weight of 293.16 g/mol, XLogP of 4.14, 4 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-(4,4,4-trifluorobutyl)aniline is sourced from PubChem (CID 115520487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).