(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

CID 5287705
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CID 719451
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CID 5289250
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CID 9813912
CID 9813912
CID 59444433
CID 59444433
CID 59444434
CID 59444434
CID 59444436
CID 59444436
CID 90644073
CID 90644073
CID 10308106
CID 10308106
CID 9884208
CID 9884208
CID 44423900
CID 44423900

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).