N-[(4-chloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C13H10ClF3N2OS — CID 86646336

IUPACN-[(4-chloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1ccc(Cl)c(N=C=S)c1)C1(C(F)(F)F)CC1
InChIInChI=1S/C13H10ClF3N2OS/c14-9-2-1-8(5-10(9)19-7-21)6-18-11(20)12(3-4-12)13(15,16)17/h1-2,5H,3-4,6H2,(H,18,20)
InChIKeyKHIUCLBVHWBRDZ-UHFFFAOYSA-N
MW334.75 g/mol
LogP4.03
Rot. Bonds4

About N-[(4-chloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[(4-chloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 86646336) has the molecular formula C13H10ClF3N2OS and a molecular weight of 334.75 g/mol. Its IUPAC name is N-[(4-chloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID86646336
Molecular FormulaC13H10ClF3N2OS
Molecular Weight334.75 g/mol
Exact Mass334.02
IUPAC NameN-[(4-chloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1ccc(Cl)c(N=C=S)c1)C1(C(F)(F)F)CC1
InChIInChI=1S/C13H10ClF3N2OS/c14-9-2-1-8(5-10(9)19-7-21)6-18-11(20)12(3-4-12)13(15,16)17/h1-2,5H,3-4,6H2,(H,18,20)
InChIKeyKHIUCLBVHWBRDZ-UHFFFAOYSA-N
XLogP4.03
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.75
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(4-chloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 86646336) is N-[(4-chloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(4-chloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(4-chloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is O=C(NCc1ccc(Cl)c(N=C=S)c1)C1(C(F)(F)F)CC1.
What is the InChIKey of N-[(4-chloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is KHIUCLBVHWBRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2OS/c14-9-2-1-8(5-10(9)19-7-21)6-18-11(20)12(3-4-12)13(15,16)17/h1-2,5H,3-4,6H2,(H,18,20).
What are the key properties of N-[(4-chloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[(4-chloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 334.75 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 86646336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).