1-N-butyl-1-N'-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide

C16H18ClF3N2O2 — CID 108971149

IUPAC1-N-butyl-1-N'-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
SMILESCCCCNC(=O)C1(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H18ClF3N2O2/c1-2-3-8-21-13(23)15(6-7-15)14(24)22-12-5-4-10(17)9-11(12)16(18,19)20/h4-5,9H,2-3,6-8H2,1H3,(H,21,23)(H,22,24)
InChIKeyLFXGTHQAOVEAIT-UHFFFAOYSA-N
MW362.78 g/mol
LogP3.99
Rot. Bonds6

About 1-N-butyl-1-N'-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide

1-N-butyl-1-N'-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 108971149) has the molecular formula C16H18ClF3N2O2 and a molecular weight of 362.78 g/mol. Its IUPAC name is 1-N-butyl-1-N'-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-butyl-1-N'-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
PubChem CID108971149
Molecular FormulaC16H18ClF3N2O2
Molecular Weight362.78 g/mol
Exact Mass362.10
IUPAC Name1-N-butyl-1-N'-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
SMILESCCCCNC(=O)C1(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H18ClF3N2O2/c1-2-3-8-21-13(23)15(6-7-15)14(24)22-12-5-4-10(17)9-11(12)16(18,19)20/h4-5,9H,2-3,6-8H2,1H3,(H,21,23)(H,22,24)
InChIKeyLFXGTHQAOVEAIT-UHFFFAOYSA-N
XLogP3.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.78
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108888189
1-N'-tert-butyl-1-N-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108979418
1-N-butyl-1-N'-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108971123
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea
CID 108990788
1-N'-[4-chloro-2-(trifluoromethyl)phenyl]-1-N-cyclopropylcyclopropane-1,1-dicarboxamide
CID 108970756
1-N-butyl-3-N-[4-chloro-2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109051222
1-N'-(4-chlorophenyl)-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108979783
3-N-butyl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 109102080
1-N'-(2,6-difluorophenyl)-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108979858
1-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 60866502
1-N-butyl-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108971075
1-N'-(2,4-difluorophenyl)-1-N-propylcyclopropane-1,1-dicarboxamide
CID 108970362

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-1-N'-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-butyl-1-N'-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide (CID 108971149) is 1-N-butyl-1-N'-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-butyl-1-N'-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-butyl-1-N'-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide is CCCCNC(=O)C1(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-N-butyl-1-N'-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is LFXGTHQAOVEAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N2O2/c1-2-3-8-21-13(23)15(6-7-15)14(24)22-12-5-4-10(17)9-11(12)16(18,19)20/h4-5,9H,2-3,6-8H2,1H3,(H,21,23)(H,22,24).
What are the key properties of 1-N-butyl-1-N'-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide?
1-N-butyl-1-N'-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 362.78 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-1-N'-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108971149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).