3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-9H-fluoren-1-amine;2-phenylpyrimidine-5-carboxylic acid

C34H25F6N3O2 — CID 158227862

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-9H-fluoren-1-amine;2-phenylpyrimidine-5-carboxylic acid
SMILESCc1c(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2c(c1N)Cc1ccccc1-2.O=C(O)c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C23H17F6N.C11H8N2O2/c1-12-15(10-19-18-5-3-2-4-14(18)9-20(19)21(12)30)6-13-7-16(22(24,25)26)11-17(8-13)23(27,28)29;14-11(15)9-6-12-10(13-7-9)8-4-2-1-3-5-8/h2-5,7-8,10-11H,6,9,30H2,1H3;1-7H,(H,14,15)
InChIKeyGEAGPRPFGNCVEA-UHFFFAOYSA-N
MW621.58 g/mol
LogP8.62
Rot. Bonds4

About 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-9H-fluoren-1-amine;2-phenylpyrimidine-5-carboxylic acid

3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-9H-fluoren-1-amine;2-phenylpyrimidine-5-carboxylic acid (PubChem CID 158227862) has the molecular formula C34H25F6N3O2 and a molecular weight of 621.58 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-9H-fluoren-1-amine;2-phenylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-9H-fluoren-1-amine;2-phenylpyrimidine-5-carboxylic acid
PubChem CID158227862
Molecular FormulaC34H25F6N3O2
Molecular Weight621.58 g/mol
Exact Mass621.19
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-9H-fluoren-1-amine;2-phenylpyrimidine-5-carboxylic acid
SMILESCc1c(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2c(c1N)Cc1ccccc1-2.O=C(O)c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C23H17F6N.C11H8N2O2/c1-12-15(10-19-18-5-3-2-4-14(18)9-20(19)21(12)30)6-13-7-16(22(24,25)26)11-17(8-13)23(27,28)29;14-11(15)9-6-12-10(13-7-9)8-4-2-1-3-5-8/h2-5,7-8,10-11H,6,9,30H2,1H3;1-7H,(H,14,15)
InChIKeyGEAGPRPFGNCVEA-UHFFFAOYSA-N
XLogP8.62
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.58
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9H-fluoren-1-amine;4-(2-bromophenyl)-2-methylpyrimidine-5-carboxylic acid
CID 161314798
2-[5-(trifluoromethyl)-2-pyridinyl]-9H-fluoren-1-amine
CID 152703566
1-(4-aminophenyl)-9H-fluorene-3-carboxylic acid
CID 172783159
2,3-dibutyl-9H-fluoren-1-amine
CID 151540812
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;5-(2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 162622665
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
1-phenyl-9H-fluorene;4-(trifluoromethyl)benzenesulfonic acid
CID 158777181
2-(3-amino-9H-fluoren-1-yl)benzoic acid
CID 151110814
3-[3,5-bis(trifluoromethyl)phenyl]-1-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)propan-1-one
CID 87300108
2,3-diphenyl-1-[4-(trifluoromethyl)phenyl]-9H-fluorene
CID 151214779
2-(9H-fluoren-1-ylsulfanyl)-4-(trifluoromethyl)benzoic acid
CID 150700595
1-(1-amino-9H-fluoren-2-yl)ethanone
CID 67094214

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-9H-fluoren-1-amine;2-phenylpyrimidine-5-carboxylic acid?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-9H-fluoren-1-amine;2-phenylpyrimidine-5-carboxylic acid (CID 158227862) is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-9H-fluoren-1-amine;2-phenylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-9H-fluoren-1-amine;2-phenylpyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-9H-fluoren-1-amine;2-phenylpyrimidine-5-carboxylic acid is Cc1c(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2c(c1N)Cc1ccccc1-2.O=C(O)c1cnc(-c2ccccc2)nc1.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-9H-fluoren-1-amine;2-phenylpyrimidine-5-carboxylic acid?
The InChIKey is GEAGPRPFGNCVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N.C11H8N2O2/c1-12-15(10-19-18-5-3-2-4-14(18)9-20(19)21(12)30)6-13-7-16(22(24,25)26)11-17(8-13)23(27,28)29;14-11(15)9-6-12-10(13-7-9)8-4-2-1-3-5-8/h2-5,7-8,10-11H,6,9,30H2,1H3;1-7H,(H,14,15).
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-9H-fluoren-1-amine;2-phenylpyrimidine-5-carboxylic acid?
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-9H-fluoren-1-amine;2-phenylpyrimidine-5-carboxylic acid has a molecular weight of 621.58 g/mol, XLogP of 8.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-9H-fluoren-1-amine;2-phenylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 158227862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).