(2,6-difluorobenzoyl)carbamic acid;hydrochloride

C8H6ClF2NO3 — CID 70544596

IUPAC(2,6-difluorobenzoyl)carbamic acid;hydrochloride
SMILESCl.O=C(O)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C8H5F2NO3.ClH/c9-4-2-1-3-5(10)6(4)7(12)11-8(13)14;/h1-3H,(H,11,12)(H,13,14);1H
InChIKeyILLOFRDRNPUNQV-UHFFFAOYSA-N
MW237.59 g/mol
LogP1.79
Rot. Bonds1

About (2,6-difluorobenzoyl)carbamic acid;hydrochloride

(2,6-difluorobenzoyl)carbamic acid;hydrochloride (PubChem CID 70544596) has the molecular formula C8H6ClF2NO3 and a molecular weight of 237.59 g/mol. Its IUPAC name is (2,6-difluorobenzoyl)carbamic acid;hydrochloride.

Molecular Properties

Compound Name(2,6-difluorobenzoyl)carbamic acid;hydrochloride
PubChem CID70544596
Molecular FormulaC8H6ClF2NO3
Molecular Weight237.59 g/mol
Exact Mass237.00
IUPAC Name(2,6-difluorobenzoyl)carbamic acid;hydrochloride
SMILESCl.O=C(O)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C8H5F2NO3.ClH/c9-4-2-1-3-5(10)6(4)7(12)11-8(13)14;/h1-3H,(H,11,12)(H,13,14);1H
InChIKeyILLOFRDRNPUNQV-UHFFFAOYSA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.59
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-acetyl-2,6-difluorobenzamide
CID 2805165
2,6-difluoro-N-(4-methylphenyl)benzamide;ethane
CID 143234800
2-fluoro-6-methylbenzoic acid
CID 13478132
N-(5-chloro-2-hydroxybenzoyl)-2,6-difluorobenzamide
CID 10244966
N-(2-amino-2-phenylethyl)-2,6-difluorobenzamide
CID 63120453
2,6-difluoro-N'-phenylsulfanylbenzohydrazide
CID 142366791
N-(2-aminopropyl)-2,6-difluorobenzamide
CID 63732942
[(2,6-difluorobenzoyl)amino]thiourea
CID 65217088
2,6-difluoro-N-(3-hydroxypropyl)benzamide
CID 5203738
[(4-bromophenyl)-phenylmethyl] N-(2,6-difluorobenzoyl)carbamate
CID 2798066
N-[(4-chloro-3-methylphenyl)carbamoyl]-2,6-difluorobenzamide
CID 23276006
N-[(3-chloro-4-methylphenyl)carbamoyl]-2,6-difluorobenzamide
CID 23276007

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorobenzoyl)carbamic acid;hydrochloride?
The IUPAC name of (2,6-difluorobenzoyl)carbamic acid;hydrochloride (CID 70544596) is (2,6-difluorobenzoyl)carbamic acid;hydrochloride.
What is the SMILES notation for (2,6-difluorobenzoyl)carbamic acid;hydrochloride?
The canonical SMILES for (2,6-difluorobenzoyl)carbamic acid;hydrochloride is Cl.O=C(O)NC(=O)c1c(F)cccc1F.
What is the InChIKey of (2,6-difluorobenzoyl)carbamic acid;hydrochloride?
The InChIKey is ILLOFRDRNPUNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO3.ClH/c9-4-2-1-3-5(10)6(4)7(12)11-8(13)14;/h1-3H,(H,11,12)(H,13,14);1H.
What are the key properties of (2,6-difluorobenzoyl)carbamic acid;hydrochloride?
(2,6-difluorobenzoyl)carbamic acid;hydrochloride has a molecular weight of 237.59 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorobenzoyl)carbamic acid;hydrochloride is sourced from PubChem (CID 70544596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).