3-chloro-2-(difluoromethoxy)-N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)aniline

C15H15ClF2N2O2 — CID 167902333

IUPAC3-chloro-2-(difluoromethoxy)-N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)aniline
SMILESFC(F)Oc1c(Cl)cccc1NCc1nc2c(o1)CCCC2
InChIInChI=1S/C15H15ClF2N2O2/c16-9-4-3-6-11(14(9)22-15(17)18)19-8-13-20-10-5-1-2-7-12(10)21-13/h3-4,6,15,19H,1-2,5,7-8H2
InChIKeyQONSPLTXFCEXQP-UHFFFAOYSA-N
MW328.75 g/mol
LogP4.42
Rot. Bonds5

About 3-chloro-2-(difluoromethoxy)-N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)aniline

3-chloro-2-(difluoromethoxy)-N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)aniline (PubChem CID 167902333) has the molecular formula C15H15ClF2N2O2 and a molecular weight of 328.75 g/mol. Its IUPAC name is 3-chloro-2-(difluoromethoxy)-N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(difluoromethoxy)-N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)aniline
PubChem CID167902333
Molecular FormulaC15H15ClF2N2O2
Molecular Weight328.75 g/mol
Exact Mass328.08
IUPAC Name3-chloro-2-(difluoromethoxy)-N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)aniline
SMILESFC(F)Oc1c(Cl)cccc1NCc1nc2c(o1)CCCC2
InChIInChI=1S/C15H15ClF2N2O2/c16-9-4-3-6-11(14(9)22-15(17)18)19-8-13-20-10-5-1-2-7-12(10)21-13/h3-4,6,15,19H,1-2,5,7-8H2
InChIKeyQONSPLTXFCEXQP-UHFFFAOYSA-N
XLogP4.42
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)aniline
CID 168580268
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-methoxyaniline
CID 168582107
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-fluoroaniline
CID 168580763
N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)-3-(1,3-thiazol-2-yl)aniline
CID 146141043
3-chloro-N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methoxyaniline
CID 86845217
2-[2-(2-chlorophenoxy)anilino]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 35822670
5-[[3-chloro-2-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541138
2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 37223693
1-chloro-3-(3-chloropropyl)-2-(difluoromethoxy)benzene
CID 118802304
2-(difluoromethoxy)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
CID 107077157
2-chloro-6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid
CID 114181032
3-chloro-2-(difluoromethoxy)benzaldehyde
CID 112611467

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(difluoromethoxy)-N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)aniline?
The IUPAC name of 3-chloro-2-(difluoromethoxy)-N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)aniline (CID 167902333) is 3-chloro-2-(difluoromethoxy)-N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-2-(difluoromethoxy)-N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)aniline?
The canonical SMILES for 3-chloro-2-(difluoromethoxy)-N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)aniline is FC(F)Oc1c(Cl)cccc1NCc1nc2c(o1)CCCC2.
What is the InChIKey of 3-chloro-2-(difluoromethoxy)-N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)aniline?
The InChIKey is QONSPLTXFCEXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF2N2O2/c16-9-4-3-6-11(14(9)22-15(17)18)19-8-13-20-10-5-1-2-7-12(10)21-13/h3-4,6,15,19H,1-2,5,7-8H2.
What are the key properties of 3-chloro-2-(difluoromethoxy)-N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)aniline?
3-chloro-2-(difluoromethoxy)-N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)aniline has a molecular weight of 328.75 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(difluoromethoxy)-N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)aniline is sourced from PubChem (CID 167902333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).