(E)-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid

C16H19F3O2 — CID 66856039

IUPAC(E)-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCCCc1cc(C(F)(F)F)cc(CCC)c1/C=C/C(=O)O
InChIInChI=1S/C16H19F3O2/c1-3-5-11-9-13(16(17,18)19)10-12(6-4-2)14(11)7-8-15(20)21/h7-10H,3-6H2,1-2H3,(H,20,21)/b8-7+
InChIKeyKZJQCKWTYHQNCZ-BQYQJAHWSA-N
MW300.32 g/mol
LogP4.71
Rot. Bonds6

About (E)-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 66856039) has the molecular formula C16H19F3O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is (E)-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID66856039
Molecular FormulaC16H19F3O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name(E)-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCCCc1cc(C(F)(F)F)cc(CCC)c1/C=C/C(=O)O
InChIInChI=1S/C16H19F3O2/c1-3-5-11-9-13(16(17,18)19)10-12(6-4-2)14(11)7-8-15(20)21/h7-10H,3-6H2,1-2H3,(H,20,21)/b8-7+
InChIKeyKZJQCKWTYHQNCZ-BQYQJAHWSA-N
XLogP4.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 58111807
4-[2,6-dipropyl-4-(trifluoromethyl)phenyl]but-2-enoic acid
CID 174628674
2-methyl-1,3-dipropyl-5-(trifluoromethyl)benzene
CID 142967725
(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid
CID 66856961
2-[2,6-diethyl-4-(trifluoromethyl)phenyl]acetic acid
CID 66707586
(E)-3-[2-methyl-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 135743264
(E)-3-(4-hydroxy-3-propylphenyl)prop-2-enoic acid
CID 174480631
3-[2,6-dibutyl-4-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 66855782
(E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68780604
(E)-3-[4-(1,1-difluorobutyl)phenyl]prop-2-enoic acid
CID 116992184
(E)-3-[4-iodo-2,6-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 119003651
(E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
CID 57408263

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 66856039) is (E)-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid is CCCc1cc(C(F)(F)F)cc(CCC)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is KZJQCKWTYHQNCZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H19F3O2/c1-3-5-11-9-13(16(17,18)19)10-12(6-4-2)14(11)7-8-15(20)21/h7-10H,3-6H2,1-2H3,(H,20,21)/b8-7+.
What are the key properties of (E)-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 300.32 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 66856039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).