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

C18H15ClF5NO4 — CID 171848691

IUPAC1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
SMILESC#CC(=O)N(c1cc(C)c(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C18H15ClF5NO4/c1-3-13(26)25(16(15(27)28)4-6-17(20,21)7-5-16)11-8-10(2)14(12(19)9-11)29-18(22,23)24/h1,8-9H,4-7H2,2H3,(H,27,28)
InChIKeySAFTVNQRMFPOHQ-UHFFFAOYSA-N
MW439.76 g/mol
LogP4.55
Rot. Bonds4

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

1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid (PubChem CID 171848691) has the molecular formula C18H15ClF5NO4 and a molecular weight of 439.76 g/mol. Its IUPAC name is 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
PubChem CID171848691
Molecular FormulaC18H15ClF5NO4
Molecular Weight439.76 g/mol
Exact Mass439.06
IUPAC Name1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
SMILESC#CC(=O)N(c1cc(C)c(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C18H15ClF5NO4/c1-3-13(26)25(16(15(27)28)4-6-17(20,21)7-5-16)11-8-10(2)14(12(19)9-11)29-18(22,23)24/h1,8-9H,4-7H2,2H3,(H,27,28)
InChIKeySAFTVNQRMFPOHQ-UHFFFAOYSA-N
XLogP4.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.76
LogP ≤ 54.55
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-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid (CID 171848691) is 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid is C#CC(=O)N(c1cc(C)c(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)CCC(F)(F)CC1.
What is the InChIKey of 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
The InChIKey is SAFTVNQRMFPOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF5NO4/c1-3-13(26)25(16(15(27)28)4-6-17(20,21)7-5-16)11-8-10(2)14(12(19)9-11)29-18(22,23)24/h1,8-9H,4-7H2,2H3,(H,27,28).
What are the key properties of 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid has a molecular weight of 439.76 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 171848691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).