propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate

C11H14FN3O3 — CID 62315641

IUPACpropan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(F)c(/C(N)=N/O)c1
InChIInChI=1S/C11H14FN3O3/c1-6(2)18-11(16)14-7-3-4-9(12)8(5-7)10(13)15-17/h3-6,17H,1-2H3,(H2,13,15)(H,14,16)
InChIKeyJJTXVOQSHFRORT-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.88
Rot. Bonds3

About propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate

propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate (PubChem CID 62315641) has the molecular formula C11H14FN3O3 and a molecular weight of 255.25 g/mol. Its IUPAC name is propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
PubChem CID62315641
Molecular FormulaC11H14FN3O3
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Namepropan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(F)c(/C(N)=N/O)c1
InChIInChI=1S/C11H14FN3O3/c1-6(2)18-11(16)14-7-3-4-9(12)8(5-7)10(13)15-17/h3-6,17H,1-2H3,(H2,13,15)(H,14,16)
InChIKeyJJTXVOQSHFRORT-UHFFFAOYSA-N
XLogP1.88
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
CID 62317574
2-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 55057495
4-fluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 76939474
1-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]-3-propylurea
CID 76939353
N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methoxythiophene-2-carboxamide
CID 81119743
propan-2-yl N-(3-cyano-4-fluorophenyl)carbamate
CID 62316495
4,4,4-trifluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]butanamide
CID 77099519
N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridazine-4-carboxamide
CID 136905916
2,5-dibromo-N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-3-carboxamide
CID 107965169
3-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 79975885
propan-2-yl N-(4-fluoro-3-nitrophenyl)carbamate
CID 107812713
propan-2-yl N-(4-chlorophenyl)carbamate
CID 16712

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate (CID 62315641) is propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(F)c(/C(N)=N/O)c1.
What is the InChIKey of propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate?
The InChIKey is JJTXVOQSHFRORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O3/c1-6(2)18-11(16)14-7-3-4-9(12)8(5-7)10(13)15-17/h3-6,17H,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate?
propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate has a molecular weight of 255.25 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate is sourced from PubChem (CID 62315641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).