2-amino-5-[4-[9-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenol

C39H28F3NO3 — CID 22979019

IUPAC2-amino-5-[4-[9-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenol
SMILESCc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N)c(O)c5)cc4)c4ccccc4-c4ccccc43)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C39H28F3NO3/c1-24-10-21-37(34(22-24)39(40,41)42)46-28-17-13-26(14-18-28)38(32-8-4-2-6-30(32)31-7-3-5-9-33(31)38)25-11-15-27(16-12-25)45-29-19-20-35(43)36(44)23-29/h2-23,44H,43H2,1H3
InChIKeyONFJTBOQSNMHKL-UHFFFAOYSA-N
MW615.65 g/mol
LogP10.25
Rot. Bonds6

About 2-amino-5-[4-[9-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenol

2-amino-5-[4-[9-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenol (PubChem CID 22979019) has the molecular formula C39H28F3NO3 and a molecular weight of 615.65 g/mol. Its IUPAC name is 2-amino-5-[4-[9-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenol.

Molecular Properties

Compound Name2-amino-5-[4-[9-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenol
PubChem CID22979019
Molecular FormulaC39H28F3NO3
Molecular Weight615.65 g/mol
Exact Mass615.20
IUPAC Name2-amino-5-[4-[9-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenol
SMILESCc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N)c(O)c5)cc4)c4ccccc4-c4ccccc43)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C39H28F3NO3/c1-24-10-21-37(34(22-24)39(40,41)42)46-28-17-13-26(14-18-28)38(32-8-4-2-6-30(32)31-7-3-5-9-33(31)38)25-11-15-27(16-12-25)45-29-19-20-35(43)36(44)23-29/h2-23,44H,43H2,1H3
InChIKeyONFJTBOQSNMHKL-UHFFFAOYSA-N
XLogP10.25
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.65
LogP ≤ 510.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[9-[4-(2-amino-4-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-methylaniline
CID 67411083
benzyl 4-[4-[9-[4-(4-methyl-3-phenylmethoxyphenoxy)phenyl]fluoren-9-yl]phenoxy]-3-(trifluoromethyl)benzoate
CID 59872775
6-amino-3-[4-[9-[4-(4-amino-2-fluoro-3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]-2-fluorophenol
CID 165155320
2-amino-5-[4-[9-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1-ethynylfluoren-9-yl]phenoxy]phenol
CID 139999483
2-[4-[9-[4-[2-amino-6-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-3-(trifluoromethyl)aniline
CID 87388699
4-(2,4-dimethylphenoxy)-2-(trifluoromethyl)aniline
CID 26189911
3-[4-[9-[4-[5-amino-2-(trifluoromethyl)phenoxy]-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]-4-(trifluoromethyl)aniline
CID 87389463
9,9-bis[4-(2-aminophenoxy)phenyl]fluorene-3-carboxylic acid
CID 139816339
9,9-bis(4-methylphenyl)fluorene;2,4-dimethyl-1-[4-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]benzene;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenyl]benzene;4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-methyl-N-[3-methyl-4-[4-[(4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]phenyl]benzamide;molecular hydrogen
CID 162136634
4-[9-[4-hydroxy-3-(trifluoromethyl)phenyl]fluoren-9-yl]-2-(trifluoromethyl)phenol
CID 87557614
10,10-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-9H-anthracene-9-carbaldehyde
CID 175038678
4-methyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzene
CID 54396173

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[9-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenol?
The IUPAC name of 2-amino-5-[4-[9-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenol (CID 22979019) is 2-amino-5-[4-[9-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenol.
What is the SMILES notation for 2-amino-5-[4-[9-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenol?
The canonical SMILES for 2-amino-5-[4-[9-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenol is Cc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N)c(O)c5)cc4)c4ccccc4-c4ccccc43)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 2-amino-5-[4-[9-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenol?
The InChIKey is ONFJTBOQSNMHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28F3NO3/c1-24-10-21-37(34(22-24)39(40,41)42)46-28-17-13-26(14-18-28)38(32-8-4-2-6-30(32)31-7-3-5-9-33(31)38)25-11-15-27(16-12-25)45-29-19-20-35(43)36(44)23-29/h2-23,44H,43H2,1H3.
What are the key properties of 2-amino-5-[4-[9-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenol?
2-amino-5-[4-[9-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenol has a molecular weight of 615.65 g/mol, XLogP of 10.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-[9-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenol is sourced from PubChem (CID 22979019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).