1,1,1-trifluoropropan-2-yl adamantane-1-carboxylate

C14H19F3O2 — CID 118258792

IUPAC1,1,1-trifluoropropan-2-yl adamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C14H19F3O2/c1-8(14(15,16)17)19-12(18)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3
InChIKeyBUSWNDHERJXPHI-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.70
Rot. Bonds2

About 1,1,1-trifluoropropan-2-yl adamantane-1-carboxylate

1,1,1-trifluoropropan-2-yl adamantane-1-carboxylate (PubChem CID 118258792) has the molecular formula C14H19F3O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl adamantane-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl adamantane-1-carboxylate
PubChem CID118258792
Molecular FormulaC14H19F3O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name1,1,1-trifluoropropan-2-yl adamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C14H19F3O2/c1-8(14(15,16)17)19-12(18)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3
InChIKeyBUSWNDHERJXPHI-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,1,1-trifluoropropan-2-yl adamantane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl 1-adamantanecarboxylate
CID 123141
Tricyclo(3.3.1.13,7)decane-1-acetic acid, methyl ester
CID 141339
Tricyclo(3.3.1.13,7)decane-1-carboxylic acid, methyl ester
CID 136553
3,5-Dimethyladamantane-1-carboxylic acid, methyl ester
CID 2834543
Ethyl 3-(1-adamantyl)-3-oxopropanoate
CID 86861
Isopropyl adamantane-1-carboxylate
CID 585453
Methyl 3-fluoroadamantane-1-carboxylate
CID 10262600
(3-Fluoro-1-adamantyl)methyl acetate
CID 23234393
Methyl 3,5,7-trimethyladamantane-1-carboxylate
CID 2835981
Adamantane-1-carboxylic acid, tert.-butyl ester
CID 11831432
Adamantane-1-carboxylic acid, butyl ester
CID 12670037
Dodecyl 1-adamantanecarboxylate
CID 585432

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl adamantane-1-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl adamantane-1-carboxylate (CID 118258792) is 1,1,1-trifluoropropan-2-yl adamantane-1-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl adamantane-1-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl adamantane-1-carboxylate is CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl adamantane-1-carboxylate?
The InChIKey is BUSWNDHERJXPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O2/c1-8(14(15,16)17)19-12(18)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl adamantane-1-carboxylate?
1,1,1-trifluoropropan-2-yl adamantane-1-carboxylate has a molecular weight of 276.30 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl adamantane-1-carboxylate is sourced from PubChem (CID 118258792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).