1,1,1-trifluorododecan-2-yl benzoate

C19H27F3O2 — CID 139882514

IUPAC1,1,1-trifluorododecan-2-yl benzoate
SMILESCCCCCCCCCCC(OC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H27F3O2/c1-2-3-4-5-6-7-8-12-15-17(19(20,21)22)24-18(23)16-13-10-9-11-14-16/h9-11,13-14,17H,2-8,12,15H2,1H3
InChIKeySNSDBVLQXPOXBH-UHFFFAOYSA-N
MW344.42 g/mol
LogP6.31
Rot. Bonds11

About 1,1,1-trifluorododecan-2-yl benzoate

1,1,1-trifluorododecan-2-yl benzoate (PubChem CID 139882514) has the molecular formula C19H27F3O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1,1,1-trifluorododecan-2-yl benzoate.

Molecular Properties

Compound Name1,1,1-trifluorododecan-2-yl benzoate
PubChem CID139882514
Molecular FormulaC19H27F3O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name1,1,1-trifluorododecan-2-yl benzoate
SMILESCCCCCCCCCCC(OC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H27F3O2/c1-2-3-4-5-6-7-8-12-15-17(19(20,21)22)24-18(23)16-13-10-9-11-14-16/h9-11,13-14,17H,2-8,12,15H2,1H3
InChIKeySNSDBVLQXPOXBH-UHFFFAOYSA-N
XLogP6.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.42
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214
1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
CID 67797801
6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid
CID 14693237
1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate
CID 54127613
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
1,1,1-trifluorooctan-2-yl 4-nitrobenzoate
CID 15219530
1-hydroxydecyl benzoate
CID 54112556
[(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 169018231
decan-4-yl benzoate
CID 13141769
[(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate
CID 22854882
1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate
CID 19918864
[(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate
CID 170080534

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorododecan-2-yl benzoate?
The IUPAC name of 1,1,1-trifluorododecan-2-yl benzoate (CID 139882514) is 1,1,1-trifluorododecan-2-yl benzoate.
What is the SMILES notation for 1,1,1-trifluorododecan-2-yl benzoate?
The canonical SMILES for 1,1,1-trifluorododecan-2-yl benzoate is CCCCCCCCCCC(OC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorododecan-2-yl benzoate?
The InChIKey is SNSDBVLQXPOXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O2/c1-2-3-4-5-6-7-8-12-15-17(19(20,21)22)24-18(23)16-13-10-9-11-14-16/h9-11,13-14,17H,2-8,12,15H2,1H3.
What are the key properties of 1,1,1-trifluorododecan-2-yl benzoate?
1,1,1-trifluorododecan-2-yl benzoate has a molecular weight of 344.42 g/mol, XLogP of 6.31, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorododecan-2-yl benzoate is sourced from PubChem (CID 139882514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).