CID 176950588

C16H21BFNO4 — CID 176950588

IUPAC—
SMILES[B]C(C)(C(=O)OC)c1cc(F)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H21BFNO4/c1-15(2,3)23-14(21)19-9-10-6-7-11(18)8-12(10)16(4,17)13(20)22-5/h6-8H,9H2,1-5H3,(H,19,21)
InChIKeySUXLVHKHNZDERT-UHFFFAOYSA-N
MW321.16 g/mol
LogP2.41
Rot. Bonds4

About CID 176950588

CID 176950588 (PubChem CID 176950588) has the molecular formula C16H21BFNO4 and a molecular weight of 321.16 g/mol.

Molecular Properties

Compound NameCID 176950588
PubChem CID176950588
Molecular FormulaC16H21BFNO4
Molecular Weight321.16 g/mol
Exact Mass321.15
IUPAC Name—
SMILES[B]C(C)(C(=O)OC)c1cc(F)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H21BFNO4/c1-15(2,3)23-14(21)19-9-10-6-7-11(18)8-12(10)16(4,17)13(20)22-5/h6-8H,9H2,1-5H3,(H,19,21)
InChIKeySUXLVHKHNZDERT-UHFFFAOYSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 83410744
tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 86617534
[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 146597984
tert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate
CID 20777475
2-methylbutan-2-yl N-[(2-carbamoyl-4-fluorophenyl)methyl]carbamate
CID 71063832
methyl 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 146370807
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoic acid
CID 134417050

Frequently Asked Questions

What is the IUPAC name of CID 176950588?
The IUPAC name of CID 176950588 (CID 176950588) is not available.
What is the SMILES notation for CID 176950588?
The canonical SMILES for CID 176950588 is [B]C(C)(C(=O)OC)c1cc(F)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of CID 176950588?
The InChIKey is SUXLVHKHNZDERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BFNO4/c1-15(2,3)23-14(21)19-9-10-6-7-11(18)8-12(10)16(4,17)13(20)22-5/h6-8H,9H2,1-5H3,(H,19,21).
What are the key properties of CID 176950588?
CID 176950588 has a molecular weight of 321.16 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176950588 is sourced from PubChem (CID 176950588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).