(1-chloro-2,2,2-trifluoroethylidene)carbamic acid

C3HClF3NO2 — CID 162039277

IUPAC(1-chloro-2,2,2-trifluoroethylidene)carbamic acid
SMILESO=C(O)N=C(Cl)C(F)(F)F
InChIInChI=1S/C3HClF3NO2/c4-1(3(5,6)7)8-2(9)10/h(H,9,10)
InChIKeyDYWXCNREBZETJB-UHFFFAOYSA-N
MW175.49 g/mol
LogP1.86
Rot. Bonds

About (1-chloro-2,2,2-trifluoroethylidene)carbamic acid

(1-chloro-2,2,2-trifluoroethylidene)carbamic acid (PubChem CID 162039277) has the molecular formula C3HClF3NO2 and a molecular weight of 175.49 g/mol. Its IUPAC name is (1-chloro-2,2,2-trifluoroethylidene)carbamic acid.

Molecular Properties

Compound Name(1-chloro-2,2,2-trifluoroethylidene)carbamic acid
PubChem CID162039277
Molecular FormulaC3HClF3NO2
Molecular Weight175.49 g/mol
Exact Mass174.96
IUPAC Name(1-chloro-2,2,2-trifluoroethylidene)carbamic acid
SMILESO=C(O)N=C(Cl)C(F)(F)F
InChIInChI=1S/C3HClF3NO2/c4-1(3(5,6)7)8-2(9)10/h(H,9,10)
InChIKeyDYWXCNREBZETJB-UHFFFAOYSA-N
XLogP1.86
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.49
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1Z)-N-chlorosulfonyl-2,2,2-trifluoroethanimidoyl chloride
CID 55279207
methyl N-[(1-chloro-2,2,2-trifluoroethylidene)amino]carbamate
CID 54467048
azane;tris(2,2,2-trifluoroacetic acid)
CID 175976837
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690
azane;pentakis(2,2,2-trifluoroacetic acid)
CID 174693543
2,2,2-trifluoroacetic acid;trihydrofluoride
CID 171927516
CID 85392225
CID 85392225
sulfanium 2,2,2-trifluoroacetic acid
CID 158048002
methyl carbonochloridate;bis(2,2,2-trifluoroacetic acid)
CID 172751542
trichloromethylsilane;2,2,2-trifluoroacetic acid
CID 174914882
bis(oxygen(2-));titanium(4+);2,2,2-trifluoroacetic acid
CID 157338255
CID 159010746
CID 159010746

Frequently Asked Questions

What is the IUPAC name of (1-chloro-2,2,2-trifluoroethylidene)carbamic acid?
The IUPAC name of (1-chloro-2,2,2-trifluoroethylidene)carbamic acid (CID 162039277) is (1-chloro-2,2,2-trifluoroethylidene)carbamic acid.
What is the SMILES notation for (1-chloro-2,2,2-trifluoroethylidene)carbamic acid?
The canonical SMILES for (1-chloro-2,2,2-trifluoroethylidene)carbamic acid is O=C(O)N=C(Cl)C(F)(F)F.
What is the InChIKey of (1-chloro-2,2,2-trifluoroethylidene)carbamic acid?
The InChIKey is DYWXCNREBZETJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HClF3NO2/c4-1(3(5,6)7)8-2(9)10/h(H,9,10).
What are the key properties of (1-chloro-2,2,2-trifluoroethylidene)carbamic acid?
(1-chloro-2,2,2-trifluoroethylidene)carbamic acid has a molecular weight of 175.49 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2,2,2-trifluoroethylidene)carbamic acid is sourced from PubChem (CID 162039277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).