N-butyl-2,3,4,5,10-pentafluoro-N-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)anthracen-1-amine

C28H13F12N — CID 141042862

IUPACN-butyl-2,3,4,5,10-pentafluoro-N-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)anthracen-1-amine
SMILESCCCCN(c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F)c1c(F)c(F)c(F)c2c(F)c3c(F)cccc3cc12
InChIInChI=1S/C28H13F12N/c1-2-3-7-41(28-21(35)15-14(20(34)25(28)39)18(32)22(36)23(37)19(15)33)27-10-8-9-5-4-6-11(29)12(9)16(30)13(10)17(31)24(38)26(27)40/h4-6,8H,2-3,7H2,1H3
InChIKeyGAZDRDJBKUJXIP-UHFFFAOYSA-N
MW591.40 g/mol
LogP9.75
Rot. Bonds5

About N-butyl-2,3,4,5,10-pentafluoro-N-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)anthracen-1-amine

N-butyl-2,3,4,5,10-pentafluoro-N-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)anthracen-1-amine (PubChem CID 141042862) has the molecular formula C28H13F12N and a molecular weight of 591.40 g/mol. Its IUPAC name is N-butyl-2,3,4,5,10-pentafluoro-N-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)anthracen-1-amine.

Molecular Properties

Compound NameN-butyl-2,3,4,5,10-pentafluoro-N-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)anthracen-1-amine
PubChem CID141042862
Molecular FormulaC28H13F12N
Molecular Weight591.40 g/mol
Exact Mass591.09
IUPAC NameN-butyl-2,3,4,5,10-pentafluoro-N-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)anthracen-1-amine
SMILESCCCCN(c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F)c1c(F)c(F)c(F)c2c(F)c3c(F)cccc3cc12
InChIInChI=1S/C28H13F12N/c1-2-3-7-41(28-21(35)15-14(20(34)25(28)39)18(32)22(36)23(37)19(15)33)27-10-8-9-5-4-6-11(29)12(9)16(30)13(10)17(31)24(38)26(27)40/h4-6,8H,2-3,7H2,1H3
InChIKeyGAZDRDJBKUJXIP-UHFFFAOYSA-N
XLogP9.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.40
LogP ≤ 59.75
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[diethyl(nonyl)silyl]-4,5,6,7-tetrafluoro-N-(5-fluoronaphthalen-2-yl)naphthalen-1-amine
CID 141042779
2,3,4,5-tetrafluoro-N,N-dimethylacridin-1-amine
CID 91586713
1,2,3,4,5,6,7,8-octafluoronaphthalene;perylene
CID 175456398
2-[butan-2-yl(butyl)amino]-3-fluorobenzoic acid
CID 55223203
(2,3,4,5,10-pentafluoroanthracen-1-yl)-(5,6,7,8-tetrafluoronaphthalen-1-yl)oxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane
CID 141042588
1-butyl-3-(2,3-difluorophenyl)-1-(2-hydroxyethyl)urea
CID 110908507
(2,3,4,5,10-pentafluoroanthracen-1-yl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]-(2,3,4-trifluorophenoxy)borane
CID 141042602
1,8-difluoro-3-methylnaphthalene
CID 138605074
4-(aminomethyl)-N-butyl-3-fluoro-N-phenylaniline
CID 115366899
N-butyl-2,4-difluoro-N-phenylaniline
CID 68652325
7-fluoro-1-hexyl-2-benzofuran
CID 91572357
(2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,10-pentafluoroanthracen-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borane
CID 141042688

Frequently Asked Questions

What is the IUPAC name of N-butyl-2,3,4,5,10-pentafluoro-N-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)anthracen-1-amine?
The IUPAC name of N-butyl-2,3,4,5,10-pentafluoro-N-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)anthracen-1-amine (CID 141042862) is N-butyl-2,3,4,5,10-pentafluoro-N-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)anthracen-1-amine.
What is the SMILES notation for N-butyl-2,3,4,5,10-pentafluoro-N-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)anthracen-1-amine?
The canonical SMILES for N-butyl-2,3,4,5,10-pentafluoro-N-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)anthracen-1-amine is CCCCN(c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F)c1c(F)c(F)c(F)c2c(F)c3c(F)cccc3cc12.
What is the InChIKey of N-butyl-2,3,4,5,10-pentafluoro-N-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)anthracen-1-amine?
The InChIKey is GAZDRDJBKUJXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13F12N/c1-2-3-7-41(28-21(35)15-14(20(34)25(28)39)18(32)22(36)23(37)19(15)33)27-10-8-9-5-4-6-11(29)12(9)16(30)13(10)17(31)24(38)26(27)40/h4-6,8H,2-3,7H2,1H3.
What are the key properties of N-butyl-2,3,4,5,10-pentafluoro-N-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)anthracen-1-amine?
N-butyl-2,3,4,5,10-pentafluoro-N-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)anthracen-1-amine has a molecular weight of 591.40 g/mol, XLogP of 9.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,3,4,5,10-pentafluoro-N-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)anthracen-1-amine is sourced from PubChem (CID 141042862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).