4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol

C16H14ClF3N2O3 — CID 123818976

IUPAC4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol
SMILESOC(CF)c1cccc2c1OC(F)(F)C(O)N2Cc1cncc(Cl)c1
InChIInChI=1S/C16H14ClF3N2O3/c17-10-4-9(6-21-7-10)8-22-12-3-1-2-11(13(23)5-18)14(12)25-16(19,20)15(22)24/h1-4,6-7,13,15,23-24H,5,8H2
InChIKeyTVNGZPMUZPOMMB-UHFFFAOYSA-N
MW374.75 g/mol
LogP3.05
Rot. Bonds4

About 4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol

4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol (PubChem CID 123818976) has the molecular formula C16H14ClF3N2O3 and a molecular weight of 374.75 g/mol. Its IUPAC name is 4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol.

Molecular Properties

Compound Name4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol
PubChem CID123818976
Molecular FormulaC16H14ClF3N2O3
Molecular Weight374.75 g/mol
Exact Mass374.06
IUPAC Name4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol
SMILESOC(CF)c1cccc2c1OC(F)(F)C(O)N2Cc1cncc(Cl)c1
InChIInChI=1S/C16H14ClF3N2O3/c17-10-4-9(6-21-7-10)8-22-12-3-1-2-11(13(23)5-18)14(12)25-16(19,20)15(22)24/h1-4,6-7,13,15,23-24H,5,8H2
InChIKeyTVNGZPMUZPOMMB-UHFFFAOYSA-N
XLogP3.05
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.75
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol with MolForge

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Related Compounds

2,2-difluoro-8-(1-hydroxyethyl)-4-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)methyl]-3H-1,4-benzoxazin-3-ol
CID 123932255
5-chloro-1-[(5-chloro-3-pyridinyl)methyl]-3,3-difluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)indol-2-one
CID 121386292
1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(difluoromethyl)-2-fluorophenyl]pyrazolo[4,5-b]pyridine
CID 155399931
3-chloro-5-[2-(3-chlorophenyl)ethyl]pyridine
CID 70026802
2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 123819481
3-chloro-5-ethylpyridine;ethane
CID 143545775
2-(3-chlorophenyl)-1-(2,3-dihydro-1-benzofuran-7-yl)ethanol
CID 114744440
3,3-difluoro-1-[[5-(triazol-2-yl)-3-pyridinyl]methyl]-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one
CID 121361899
3-chloro-5-(2,6-difluorophenoxy)pyridine
CID 141409360
3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-(pyridin-3-ylmethyl)indol-2-one
CID 121361922
1-[(5-chloro-3-pyridinyl)methyl]pyrazol-4-amine
CID 165479511
1-benzyl-3-[(3-chlorophenyl)methyl]-2,4-dihydroquinazoline-2,4-diamine
CID 91198145

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol?
The IUPAC name of 4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol (CID 123818976) is 4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol.
What is the SMILES notation for 4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol?
The canonical SMILES for 4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol is OC(CF)c1cccc2c1OC(F)(F)C(O)N2Cc1cncc(Cl)c1.
What is the InChIKey of 4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol?
The InChIKey is TVNGZPMUZPOMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O3/c17-10-4-9(6-21-7-10)8-22-12-3-1-2-11(13(23)5-18)14(12)25-16(19,20)15(22)24/h1-4,6-7,13,15,23-24H,5,8H2.
What are the key properties of 4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol?
4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol has a molecular weight of 374.75 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-(2-fluoro-1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol is sourced from PubChem (CID 123818976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).