carbamoyl N-[3-fluoro-4-(trifluoromethyl)phenyl]carbamate

C9H6F4N2O3 — CID 87290765

IUPACcarbamoyl N-[3-fluoro-4-(trifluoromethyl)phenyl]carbamate
SMILESNC(=O)OC(=O)Nc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C9H6F4N2O3/c10-6-3-4(15-8(17)18-7(14)16)1-2-5(6)9(11,12)13/h1-3H,(H2,14,16)(H,15,17)
InChIKeyKCISMSJVAOZSFW-UHFFFAOYSA-N
MW266.15 g/mol
LogP2.47
Rot. Bonds1

About carbamoyl N-[3-fluoro-4-(trifluoromethyl)phenyl]carbamate

carbamoyl N-[3-fluoro-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 87290765) has the molecular formula C9H6F4N2O3 and a molecular weight of 266.15 g/mol. Its IUPAC name is carbamoyl N-[3-fluoro-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Namecarbamoyl N-[3-fluoro-4-(trifluoromethyl)phenyl]carbamate
PubChem CID87290765
Molecular FormulaC9H6F4N2O3
Molecular Weight266.15 g/mol
Exact Mass266.03
IUPAC Namecarbamoyl N-[3-fluoro-4-(trifluoromethyl)phenyl]carbamate
SMILESNC(=O)OC(=O)Nc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C9H6F4N2O3/c10-6-3-4(15-8(17)18-7(14)16)1-2-5(6)9(11,12)13/h1-3H,(H2,14,16)(H,15,17)
InChIKeyKCISMSJVAOZSFW-UHFFFAOYSA-N
XLogP2.47
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.15
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-fluoro-4-(trifluoromethyl)phenyl]formamide
CID 130369056
2-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]hexanamide
CID 74230060
methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112616812
3-fluoro-N-methyl-4-(trifluoromethyl)aniline;hydrochloride
CID 155973042
1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-piperidin-4-ylurea
CID 118409077
4-(cyclopropanecarbonyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 74246966
2,2,2-trifluoroethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate
CID 65168946
N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-nitrobenzamide
CID 22245107
N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
CID 126832675
methyl N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]carbamate
CID 77070330
[3,4-bis(trifluoromethyl)phenyl]carbamic acid
CID 91432072
3-[3-fluoro-4-(trifluoromethyl)anilino]propylcarbamic acid
CID 130234152

Frequently Asked Questions

What is the IUPAC name of carbamoyl N-[3-fluoro-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of carbamoyl N-[3-fluoro-4-(trifluoromethyl)phenyl]carbamate (CID 87290765) is carbamoyl N-[3-fluoro-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for carbamoyl N-[3-fluoro-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for carbamoyl N-[3-fluoro-4-(trifluoromethyl)phenyl]carbamate is NC(=O)OC(=O)Nc1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of carbamoyl N-[3-fluoro-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is KCISMSJVAOZSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4N2O3/c10-6-3-4(15-8(17)18-7(14)16)1-2-5(6)9(11,12)13/h1-3H,(H2,14,16)(H,15,17).
What are the key properties of carbamoyl N-[3-fluoro-4-(trifluoromethyl)phenyl]carbamate?
carbamoyl N-[3-fluoro-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 266.15 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl N-[3-fluoro-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 87290765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).