2-(5-chloro-3-fluoro-2-pyridinyl)propan-2-yl-methylcarbamic acid

C10H12ClFN2O2 — CID 138697413

IUPAC2-(5-chloro-3-fluoro-2-pyridinyl)propan-2-yl-methylcarbamic acid
SMILESCN(C(=O)O)C(C)(C)c1ncc(Cl)cc1F
InChIInChI=1S/C10H12ClFN2O2/c1-10(2,14(3)9(15)16)8-7(12)4-6(11)5-13-8/h4-5H,1-3H3,(H,15,16)
InChIKeyQCSQKFJTNMVQAT-UHFFFAOYSA-N
MW246.67 g/mol
LogP2.72
Rot. Bonds2

About 2-(5-chloro-3-fluoro-2-pyridinyl)propan-2-yl-methylcarbamic acid

2-(5-chloro-3-fluoro-2-pyridinyl)propan-2-yl-methylcarbamic acid (PubChem CID 138697413) has the molecular formula C10H12ClFN2O2 and a molecular weight of 246.67 g/mol. Its IUPAC name is 2-(5-chloro-3-fluoro-2-pyridinyl)propan-2-yl-methylcarbamic acid.

Molecular Properties

Compound Name2-(5-chloro-3-fluoro-2-pyridinyl)propan-2-yl-methylcarbamic acid
PubChem CID138697413
Molecular FormulaC10H12ClFN2O2
Molecular Weight246.67 g/mol
Exact Mass246.06
IUPAC Name2-(5-chloro-3-fluoro-2-pyridinyl)propan-2-yl-methylcarbamic acid
SMILESCN(C(=O)O)C(C)(C)c1ncc(Cl)cc1F
InChIInChI=1S/C10H12ClFN2O2/c1-10(2,14(3)9(15)16)8-7(12)4-6(11)5-13-8/h4-5H,1-3H3,(H,15,16)
InChIKeyQCSQKFJTNMVQAT-UHFFFAOYSA-N
XLogP2.72
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.67
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 59505074
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CID 66661405
CID 66661405
CID 66735559
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CID 66735561
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CID 66735595

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-fluoro-2-pyridinyl)propan-2-yl-methylcarbamic acid?
The IUPAC name of 2-(5-chloro-3-fluoro-2-pyridinyl)propan-2-yl-methylcarbamic acid (CID 138697413) is 2-(5-chloro-3-fluoro-2-pyridinyl)propan-2-yl-methylcarbamic acid.
What is the SMILES notation for 2-(5-chloro-3-fluoro-2-pyridinyl)propan-2-yl-methylcarbamic acid?
The canonical SMILES for 2-(5-chloro-3-fluoro-2-pyridinyl)propan-2-yl-methylcarbamic acid is CN(C(=O)O)C(C)(C)c1ncc(Cl)cc1F.
What is the InChIKey of 2-(5-chloro-3-fluoro-2-pyridinyl)propan-2-yl-methylcarbamic acid?
The InChIKey is QCSQKFJTNMVQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN2O2/c1-10(2,14(3)9(15)16)8-7(12)4-6(11)5-13-8/h4-5H,1-3H3,(H,15,16).
What are the key properties of 2-(5-chloro-3-fluoro-2-pyridinyl)propan-2-yl-methylcarbamic acid?
2-(5-chloro-3-fluoro-2-pyridinyl)propan-2-yl-methylcarbamic acid has a molecular weight of 246.67 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-fluoro-2-pyridinyl)propan-2-yl-methylcarbamic acid is sourced from PubChem (CID 138697413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).