4-(1,1,2,2,3,3,3-heptafluoropropyl)aniline

C9H6F7N — CID 15019334

IUPAC4-(1,1,2,2,3,3,3-heptafluoropropyl)aniline
SMILESNc1ccc(C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C9H6F7N/c10-7(11,8(12,13)9(14,15)16)5-1-3-6(17)4-2-5/h1-4H,17H2
InChIKeyVSXQSDPRMHLTJV-UHFFFAOYSA-N
MW261.14 g/mol
LogP3.56
Rot. Bonds2

About 4-(1,1,2,2,3,3,3-heptafluoropropyl)aniline

4-(1,1,2,2,3,3,3-heptafluoropropyl)aniline (PubChem CID 15019334) has the molecular formula C9H6F7N and a molecular weight of 261.14 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,3-heptafluoropropyl)aniline.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,3-heptafluoropropyl)aniline
PubChem CID15019334
Molecular FormulaC9H6F7N
Molecular Weight261.14 g/mol
Exact Mass261.04
IUPAC Name4-(1,1,2,2,3,3,3-heptafluoropropyl)aniline
SMILESNc1ccc(C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C9H6F7N/c10-7(11,8(12,13)9(14,15)16)5-1-3-6(17)4-2-5/h1-4H,17H2
InChIKeyVSXQSDPRMHLTJV-UHFFFAOYSA-N
XLogP3.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(4-aminophenyl)-1,1,1,2,2,3,4,4,5,5,6,6-dodecafluorohexan-3-yl]aniline
CID 169274864
4-[3-(4-aminophenyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]aniline
CID 22908509
4-[4-[1-[4-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline
CID 18363745
molecular iodine;4-(trifluoromethyl)aniline
CID 158841642
4-[[4-[5-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]phenyl]methyl]aniline
CID 142669911
(2R)-2-amino-2-(4-aminophenyl)-3,3,3-trifluoropropanoic acid
CID 131872483
1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene
CID 10649896
4-[[4-[3-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctan-3-yl]phenyl]methyl]aniline
CID 142669913
2-fluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline
CID 131953311
2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline
CID 23630910
2-(4-aminophenyl)-1,1,1-trifluoropropan-2-ol;ethane
CID 143399660
4-(1,1,2-trifluoroethyl)aniline
CID 138013807

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3,3-heptafluoropropyl)aniline?
The IUPAC name of 4-(1,1,2,2,3,3,3-heptafluoropropyl)aniline (CID 15019334) is 4-(1,1,2,2,3,3,3-heptafluoropropyl)aniline.
What is the SMILES notation for 4-(1,1,2,2,3,3,3-heptafluoropropyl)aniline?
The canonical SMILES for 4-(1,1,2,2,3,3,3-heptafluoropropyl)aniline is Nc1ccc(C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-(1,1,2,2,3,3,3-heptafluoropropyl)aniline?
The InChIKey is VSXQSDPRMHLTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F7N/c10-7(11,8(12,13)9(14,15)16)5-1-3-6(17)4-2-5/h1-4H,17H2.
What are the key properties of 4-(1,1,2,2,3,3,3-heptafluoropropyl)aniline?
4-(1,1,2,2,3,3,3-heptafluoropropyl)aniline has a molecular weight of 261.14 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,3-heptafluoropropyl)aniline is sourced from PubChem (CID 15019334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).