2-[1-(trifluoromethyl)-9H-fluoren-9-yl]butan-2-yl 2-methylprop-2-enoate

C22H21F3O2 — CID 89474774

IUPAC2-[1-(trifluoromethyl)-9H-fluoren-9-yl]butan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CC)C1c2ccccc2-c2cccc(C(F)(F)F)c21
InChIInChI=1S/C22H21F3O2/c1-5-21(4,27-20(26)13(2)3)19-16-10-7-6-9-14(16)15-11-8-12-17(18(15)19)22(23,24)25/h6-12,19H,2,5H2,1,3-4H3
InChIKeyKEIRONFUDNMSKS-UHFFFAOYSA-N
MW374.40 g/mol
LogP6.11
Rot. Bonds4

About 2-[1-(trifluoromethyl)-9H-fluoren-9-yl]butan-2-yl 2-methylprop-2-enoate

2-[1-(trifluoromethyl)-9H-fluoren-9-yl]butan-2-yl 2-methylprop-2-enoate (PubChem CID 89474774) has the molecular formula C22H21F3O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[1-(trifluoromethyl)-9H-fluoren-9-yl]butan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[1-(trifluoromethyl)-9H-fluoren-9-yl]butan-2-yl 2-methylprop-2-enoate
PubChem CID89474774
Molecular FormulaC22H21F3O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name2-[1-(trifluoromethyl)-9H-fluoren-9-yl]butan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CC)C1c2ccccc2-c2cccc(C(F)(F)F)c21
InChIInChI=1S/C22H21F3O2/c1-5-21(4,27-20(26)13(2)3)19-16-10-7-6-9-14(16)15-11-8-12-17(18(15)19)22(23,24)25/h6-12,19H,2,5H2,1,3-4H3
InChIKeyKEIRONFUDNMSKS-UHFFFAOYSA-N
XLogP6.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.40
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[1-(trifluoromethyl)-9H-fluoren-9-yl]butan-2-yl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(trifluoromethyl)-9H-fluoren-9-yl]butan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 2-[1-(trifluoromethyl)-9H-fluoren-9-yl]butan-2-yl 2-methylprop-2-enoate (CID 89474774) is 2-[1-(trifluoromethyl)-9H-fluoren-9-yl]butan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[1-(trifluoromethyl)-9H-fluoren-9-yl]butan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 2-[1-(trifluoromethyl)-9H-fluoren-9-yl]butan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(CC)C1c2ccccc2-c2cccc(C(F)(F)F)c21.
What is the InChIKey of 2-[1-(trifluoromethyl)-9H-fluoren-9-yl]butan-2-yl 2-methylprop-2-enoate?
The InChIKey is KEIRONFUDNMSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O2/c1-5-21(4,27-20(26)13(2)3)19-16-10-7-6-9-14(16)15-11-8-12-17(18(15)19)22(23,24)25/h6-12,19H,2,5H2,1,3-4H3.
What are the key properties of 2-[1-(trifluoromethyl)-9H-fluoren-9-yl]butan-2-yl 2-methylprop-2-enoate?
2-[1-(trifluoromethyl)-9H-fluoren-9-yl]butan-2-yl 2-methylprop-2-enoate has a molecular weight of 374.40 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(trifluoromethyl)-9H-fluoren-9-yl]butan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 89474774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).