1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[4-chloro-3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;3H-pyrrole

C23H15Cl2F6N5O2 — CID 160740610

IUPAC1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[4-chloro-3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;3H-pyrrole
SMILESC1=CN=CC1.O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)n1ccnc1.O=C=Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H7ClF3N3O.C8H3ClF3NO.C4H5N/c12-9-2-1-7(5-8(9)11(13,14)15)17-10(19)18-4-3-16-6-18;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12;1-2-4-5-3-1/h1-6H,(H,17,19);1-3H;1,3-4H,2H2
InChIKeyRVNJWCCRZDRVPA-UHFFFAOYSA-N
MW578.30 g/mol
LogP7.94
Rot. Bonds2

About 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[4-chloro-3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;3H-pyrrole

1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[4-chloro-3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;3H-pyrrole (PubChem CID 160740610) has the molecular formula C23H15Cl2F6N5O2 and a molecular weight of 578.30 g/mol. Its IUPAC name is 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[4-chloro-3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;3H-pyrrole.

Molecular Properties

Compound Name1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[4-chloro-3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;3H-pyrrole
PubChem CID160740610
Molecular FormulaC23H15Cl2F6N5O2
Molecular Weight578.30 g/mol
Exact Mass577.05
IUPAC Name1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[4-chloro-3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;3H-pyrrole
SMILESC1=CN=CC1.O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)n1ccnc1.O=C=Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H7ClF3N3O.C8H3ClF3NO.C4H5N/c12-9-2-1-7(5-8(9)11(13,14)15)17-10(19)18-4-3-16-6-18;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12;1-2-4-5-3-1/h1-6H,(H,17,19);1-3H;1,3-4H,2H2
InChIKeyRVNJWCCRZDRVPA-UHFFFAOYSA-N
XLogP7.94
TPSA88.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.30
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-hydroxy-3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
CID 143860074
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CID 143860075
N-[2-chloro-4-(trifluoromethyl)phenyl]imidazole-1-carboxamide
CID 81257554
N-(3,5-dichlorophenyl)imidazole-1-carboxamide
CID 81257838
4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-(trifluoromethyl)aniline
CID 10549082
N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 3121382
N-(4-chloro-2-methylphenyl)imidazole-1-carboxamide
CID 79020132
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-pyridin-4-yloxyphenyl)oxamide
CID 11476057
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334296
1-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137304
2-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504039
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanopropanamide
CID 94285475

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[4-chloro-3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;3H-pyrrole?
The IUPAC name of 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[4-chloro-3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;3H-pyrrole (CID 160740610) is 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[4-chloro-3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;3H-pyrrole.
What is the SMILES notation for 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[4-chloro-3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;3H-pyrrole?
The canonical SMILES for 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[4-chloro-3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;3H-pyrrole is C1=CN=CC1.O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)n1ccnc1.O=C=Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[4-chloro-3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;3H-pyrrole?
The InChIKey is RVNJWCCRZDRVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O.C8H3ClF3NO.C4H5N/c12-9-2-1-7(5-8(9)11(13,14)15)17-10(19)18-4-3-16-6-18;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12;1-2-4-5-3-1/h1-6H,(H,17,19);1-3H;1,3-4H,2H2.
What are the key properties of 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[4-chloro-3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;3H-pyrrole?
1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[4-chloro-3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;3H-pyrrole has a molecular weight of 578.30 g/mol, XLogP of 7.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[4-chloro-3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;3H-pyrrole is sourced from PubChem (CID 160740610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).