1-[3-chloro-4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine

C16H17ClF2N2O2 — CID 126808220

IUPAC1-[3-chloro-4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine
SMILESFC(F)Oc1ccc(CNCc2noc3c2CCCC3)cc1Cl
InChIInChI=1S/C16H17ClF2N2O2/c17-12-7-10(5-6-15(12)22-16(18)19)8-20-9-13-11-3-1-2-4-14(11)23-21-13/h5-7,16,20H,1-4,8-9H2
InChIKeyQMXUTOUXHKKGSB-UHFFFAOYSA-N
MW342.77 g/mol
LogP4.10
Rot. Bonds6

About 1-[3-chloro-4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine

1-[3-chloro-4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine (PubChem CID 126808220) has the molecular formula C16H17ClF2N2O2 and a molecular weight of 342.77 g/mol. Its IUPAC name is 1-[3-chloro-4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine
PubChem CID126808220
Molecular FormulaC16H17ClF2N2O2
Molecular Weight342.77 g/mol
Exact Mass342.09
IUPAC Name1-[3-chloro-4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine
SMILESFC(F)Oc1ccc(CNCc2noc3c2CCCC3)cc1Cl
InChIInChI=1S/C16H17ClF2N2O2/c17-12-7-10(5-6-15(12)22-16(18)19)8-20-9-13-11-3-1-2-4-14(11)23-21-13/h5-7,16,20H,1-4,8-9H2
InChIKeyQMXUTOUXHKKGSB-UHFFFAOYSA-N
XLogP4.10
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.77
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine?
The IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine (CID 126808220) is 1-[3-chloro-4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[3-chloro-4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine?
The canonical SMILES for 1-[3-chloro-4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine is FC(F)Oc1ccc(CNCc2noc3c2CCCC3)cc1Cl.
What is the InChIKey of 1-[3-chloro-4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine?
The InChIKey is QMXUTOUXHKKGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF2N2O2/c17-12-7-10(5-6-15(12)22-16(18)19)8-20-9-13-11-3-1-2-4-14(11)23-21-13/h5-7,16,20H,1-4,8-9H2.
What are the key properties of 1-[3-chloro-4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine?
1-[3-chloro-4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine has a molecular weight of 342.77 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(difluoromethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine is sourced from PubChem (CID 126808220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).