N-(1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl)aniline

C13H7F14N — CID 175204253

IUPACN-(1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl)aniline
SMILESFC(F)C(F)(Nc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H7F14N/c14-7(15)8(16,28-6-4-2-1-3-5-6)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)27/h1-5,7,28H
InChIKeyQXTDFMTWYMXQGK-UHFFFAOYSA-N
MW443.18 g/mol
LogP6.13
Rot. Bonds7

About N-(1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl)aniline

N-(1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl)aniline (PubChem CID 175204253) has the molecular formula C13H7F14N and a molecular weight of 443.18 g/mol. Its IUPAC name is N-(1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl)aniline.

Molecular Properties

Compound NameN-(1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl)aniline
PubChem CID175204253
Molecular FormulaC13H7F14N
Molecular Weight443.18 g/mol
Exact Mass443.04
IUPAC NameN-(1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl)aniline
SMILESFC(F)C(F)(Nc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H7F14N/c14-7(15)8(16,28-6-4-2-1-3-5-6)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)27/h1-5,7,28H
InChIKeyQXTDFMTWYMXQGK-UHFFFAOYSA-N
XLogP6.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.18
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptyl)aniline
CID 150117570
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-phenylnonanamide
CID 3421010
diphenyliodanium;1,1,1,2,2,3,3,4,4-nonafluorobutane
CID 87922282
boric acid;tris(N-(trifluoromethyl)aniline)
CID 175092483
2-anilino-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-1-phenylheptan-1-one
CID 11102554
(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluoro-1,1-diphenyldecyl)phosphane
CID 87504522
(1,2,2,3,3,4,4,4-octafluoro-1-phenylbutyl)benzene
CID 139761767
2-anilino-3,3,3-trifluoro-2-methylpropanoic acid
CID 106523306
2,2,3,3,4,4,4-heptafluoro-N-phenylbutanamide
CID 9556
4,4-bis(difluoromethyl)-1,1,1,2,2,3,3,5,5-nonafluoropentane
CID 140534073
[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloct-1-enyl]tellanylbenzene
CID 102312188
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[(1R)-1-phenylethyl]octan-1-amine
CID 10885632

Frequently Asked Questions

What is the IUPAC name of N-(1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl)aniline?
The IUPAC name of N-(1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl)aniline (CID 175204253) is N-(1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl)aniline.
What is the SMILES notation for N-(1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl)aniline?
The canonical SMILES for N-(1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl)aniline is FC(F)C(F)(Nc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-(1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl)aniline?
The InChIKey is QXTDFMTWYMXQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F14N/c14-7(15)8(16,28-6-4-2-1-3-5-6)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)27/h1-5,7,28H.
What are the key properties of N-(1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl)aniline?
N-(1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl)aniline has a molecular weight of 443.18 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl)aniline is sourced from PubChem (CID 175204253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).