N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-isocyanatoacetamide

C10H6F4N2O2 — CID 139989673

IUPACN-[4-fluoro-3-(trifluoromethyl)phenyl]-2-isocyanatoacetamide
SMILESO=C=NCC(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C10H6F4N2O2/c11-8-2-1-6(3-7(8)10(12,13)14)16-9(18)4-15-5-17/h1-3H,4H2,(H,16,18)
InChIKeyHHZGWMGLFIXRTN-UHFFFAOYSA-N
MW262.16 g/mol
LogP2.12
Rot. Bonds3

About N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-isocyanatoacetamide

N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-isocyanatoacetamide (PubChem CID 139989673) has the molecular formula C10H6F4N2O2 and a molecular weight of 262.16 g/mol. Its IUPAC name is N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-isocyanatoacetamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-2-isocyanatoacetamide
PubChem CID139989673
Molecular FormulaC10H6F4N2O2
Molecular Weight262.16 g/mol
Exact Mass262.04
IUPAC NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-2-isocyanatoacetamide
SMILESO=C=NCC(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C10H6F4N2O2/c11-8-2-1-6(3-7(8)10(12,13)14)16-9(18)4-15-5-17/h1-3H,4H2,(H,16,18)
InChIKeyHHZGWMGLFIXRTN-UHFFFAOYSA-N
XLogP2.12
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.16
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
3-(tert-butylamino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]propanamide
CID 61229798
2-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]acetamide
CID 61227663
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 52774182
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
CID 47456942
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 47081962
methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112616812
2-chloro-N-[3-(1,1-difluoroethyl)-4-fluorophenyl]acetamide
CID 166428368
2,5-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide
CID 28560319
(2S)-2-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]butanamide
CID 79022999
(E)-4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]but-2-enamide
CID 112746811
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)urea
CID 60597825

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-isocyanatoacetamide?
The IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-isocyanatoacetamide (CID 139989673) is N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-isocyanatoacetamide.
What is the SMILES notation for N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-isocyanatoacetamide?
The canonical SMILES for N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-isocyanatoacetamide is O=C=NCC(=O)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-isocyanatoacetamide?
The InChIKey is HHZGWMGLFIXRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F4N2O2/c11-8-2-1-6(3-7(8)10(12,13)14)16-9(18)4-15-5-17/h1-3H,4H2,(H,16,18).
What are the key properties of N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-isocyanatoacetamide?
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-isocyanatoacetamide has a molecular weight of 262.16 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-isocyanatoacetamide is sourced from PubChem (CID 139989673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).