1-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid

C17H12Cl2F5NO4 — CID 171848797

IUPAC1-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
SMILESC#CC(=O)N(c1cc(Cl)c(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C17H12Cl2F5NO4/c1-2-12(26)25(15(14(27)28)3-5-16(20,21)6-4-15)9-7-10(18)13(11(19)8-9)29-17(22,23)24/h1,7-8H,3-6H2,(H,27,28)
InChIKeyOMXANNWUCGYRKA-UHFFFAOYSA-N
MW460.18 g/mol
LogP4.89
Rot. Bonds4

About 1-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid

1-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid (PubChem CID 171848797) has the molecular formula C17H12Cl2F5NO4 and a molecular weight of 460.18 g/mol. Its IUPAC name is 1-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
PubChem CID171848797
Molecular FormulaC17H12Cl2F5NO4
Molecular Weight460.18 g/mol
Exact Mass459.01
IUPAC Name1-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
SMILESC#CC(=O)N(c1cc(Cl)c(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C17H12Cl2F5NO4/c1-2-12(26)25(15(14(27)28)3-5-16(20,21)6-4-15)9-7-10(18)13(11(19)8-9)29-17(22,23)24/h1,7-8H,3-6H2,(H,27,28)
InChIKeyOMXANNWUCGYRKA-UHFFFAOYSA-N
XLogP4.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.18
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid (CID 171848797) is 1-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid is C#CC(=O)N(c1cc(Cl)c(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)CCC(F)(F)CC1.
What is the InChIKey of 1-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
The InChIKey is OMXANNWUCGYRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F5NO4/c1-2-12(26)25(15(14(27)28)3-5-16(20,21)6-4-15)9-7-10(18)13(11(19)8-9)29-17(22,23)24/h1,7-8H,3-6H2,(H,27,28).
What are the key properties of 1-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
1-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid has a molecular weight of 460.18 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 171848797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).