N-[4-(3-chloro-4-fluoroanilino)phenyl]oxane-4-carboxamide

C18H18ClFN2O2 — CID 112987167

IUPACN-[4-(3-chloro-4-fluoroanilino)phenyl]oxane-4-carboxamide
SMILESO=C(Nc1ccc(Nc2ccc(F)c(Cl)c2)cc1)C1CCOCC1
InChIInChI=1S/C18H18ClFN2O2/c19-16-11-15(5-6-17(16)20)21-13-1-3-14(4-2-13)22-18(23)12-7-9-24-10-8-12/h1-6,11-12,21H,7-10H2,(H,22,23)
InChIKeyCUMYAMYVZHDCSG-UHFFFAOYSA-N
MW348.81 g/mol
LogP4.59
Rot. Bonds4

About N-[4-(3-chloro-4-fluoroanilino)phenyl]oxane-4-carboxamide

N-[4-(3-chloro-4-fluoroanilino)phenyl]oxane-4-carboxamide (PubChem CID 112987167) has the molecular formula C18H18ClFN2O2 and a molecular weight of 348.81 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)phenyl]oxane-4-carboxamide
PubChem CID112987167
Molecular FormulaC18H18ClFN2O2
Molecular Weight348.81 g/mol
Exact Mass348.10
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)phenyl]oxane-4-carboxamide
SMILESO=C(Nc1ccc(Nc2ccc(F)c(Cl)c2)cc1)C1CCOCC1
InChIInChI=1S/C18H18ClFN2O2/c19-16-11-15(5-6-17(16)20)21-13-1-3-14(4-2-13)22-18(23)12-7-9-24-10-8-12/h1-6,11-12,21H,7-10H2,(H,22,23)
InChIKeyCUMYAMYVZHDCSG-UHFFFAOYSA-N
XLogP4.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[6-(3-chloro-4-fluoroanilino)-3-pyridinyl]oxane-4-carboxamide
CID 113019012
N-(3,4-difluorophenyl)oxane-4-carboxamide
CID 31963323
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
N-[4-(cyclopropanecarbonylamino)phenyl]oxane-4-carboxamide
CID 30179617
N-(3-bromo-4-fluorophenyl)oxane-4-carboxamide
CID 115661522
N-[4-(3-chloro-4-methylanilino)phenyl]cyclopropanecarboxamide
CID 112987129
N-[4-(4-chloro-2,5-dimethoxyanilino)phenyl]oxane-4-carboxamide
CID 112989722
N-(4-chlorophenyl)-1-(oxane-4-carbonyl)piperidine-4-carboxamide
CID 113007205
N-(3-chloro-4-methoxyphenyl)oxane-4-carboxamide
CID 31963649
1-[4-(aminomethyl)oxane-4-carbonyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide
CID 120932978
2-fluoro-4-(oxane-4-carbonylamino)benzenesulfonyl chloride
CID 62906523
N-[4-(2,6-dimethylanilino)phenyl]oxane-4-carboxamide
CID 112986425

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)phenyl]oxane-4-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)phenyl]oxane-4-carboxamide (CID 112987167) is N-[4-(3-chloro-4-fluoroanilino)phenyl]oxane-4-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)phenyl]oxane-4-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)phenyl]oxane-4-carboxamide is O=C(Nc1ccc(Nc2ccc(F)c(Cl)c2)cc1)C1CCOCC1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)phenyl]oxane-4-carboxamide?
The InChIKey is CUMYAMYVZHDCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O2/c19-16-11-15(5-6-17(16)20)21-13-1-3-14(4-2-13)22-18(23)12-7-9-24-10-8-12/h1-6,11-12,21H,7-10H2,(H,22,23).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)phenyl]oxane-4-carboxamide?
N-[4-(3-chloro-4-fluoroanilino)phenyl]oxane-4-carboxamide has a molecular weight of 348.81 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 112987167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).