N-benzyl-6-[(2E)-2-(fluoromethylidene)butoxy]-N-methyl-1,3-benzoxazol-2-amine

C20H21FN2O2 — CID 163444149

IUPACN-benzyl-6-[(2E)-2-(fluoromethylidene)butoxy]-N-methyl-1,3-benzoxazol-2-amine
SMILESCC/C(=C\F)COc1ccc2nc(N(C)Cc3ccccc3)oc2c1
InChIInChI=1S/C20H21FN2O2/c1-3-15(12-21)14-24-17-9-10-18-19(11-17)25-20(22-18)23(2)13-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3/b15-12+
InChIKeyCHUIJRHPERVSJX-NTCAYCPXSA-N
MW340.40 g/mol
LogP5.11
Rot. Bonds7

About N-benzyl-6-[(2E)-2-(fluoromethylidene)butoxy]-N-methyl-1,3-benzoxazol-2-amine

N-benzyl-6-[(2E)-2-(fluoromethylidene)butoxy]-N-methyl-1,3-benzoxazol-2-amine (PubChem CID 163444149) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is N-benzyl-6-[(2E)-2-(fluoromethylidene)butoxy]-N-methyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-benzyl-6-[(2E)-2-(fluoromethylidene)butoxy]-N-methyl-1,3-benzoxazol-2-amine
PubChem CID163444149
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC NameN-benzyl-6-[(2E)-2-(fluoromethylidene)butoxy]-N-methyl-1,3-benzoxazol-2-amine
SMILESCC/C(=C\F)COc1ccc2nc(N(C)Cc3ccccc3)oc2c1
InChIInChI=1S/C20H21FN2O2/c1-3-15(12-21)14-24-17-9-10-18-19(11-17)25-20(22-18)23(2)13-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3/b15-12+
InChIKeyCHUIJRHPERVSJX-NTCAYCPXSA-N
XLogP5.11
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.40
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2E)-2-(fluoromethylidene)butoxy]-2-(3-phenylpropyl)-1,3-benzoxazole
CID 163480501
6-[(2E)-2-(fluoromethylidene)butoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine
CID 163444150
2-[benzyl(methyl)amino]-1,3-benzoxazol-6-ol
CID 156778570
tert-butyl N-[2-[[2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 175143085
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-benzyl-1,3-benzoxazol-2-amine
CID 146454125
1-[6-[(2E)-2-(fluoromethylidene)butoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-ol
CID 163589244
N-benzyl-N,5-dimethyl-1,3-benzoxazol-2-amine
CID 53376845
[(Z)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
CID 146454282
N-[(E)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]hydroxylamine
CID 162496703
6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine
CID 175141774
[(E)-3-fluoro-2-[[2-(4-phenylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamic acid
CID 146454152
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine
CID 146453911

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[(2E)-2-(fluoromethylidene)butoxy]-N-methyl-1,3-benzoxazol-2-amine?
The IUPAC name of N-benzyl-6-[(2E)-2-(fluoromethylidene)butoxy]-N-methyl-1,3-benzoxazol-2-amine (CID 163444149) is N-benzyl-6-[(2E)-2-(fluoromethylidene)butoxy]-N-methyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-benzyl-6-[(2E)-2-(fluoromethylidene)butoxy]-N-methyl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-benzyl-6-[(2E)-2-(fluoromethylidene)butoxy]-N-methyl-1,3-benzoxazol-2-amine is CC/C(=C\F)COc1ccc2nc(N(C)Cc3ccccc3)oc2c1.
What is the InChIKey of N-benzyl-6-[(2E)-2-(fluoromethylidene)butoxy]-N-methyl-1,3-benzoxazol-2-amine?
The InChIKey is CHUIJRHPERVSJX-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-3-15(12-21)14-24-17-9-10-18-19(11-17)25-20(22-18)23(2)13-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3/b15-12+.
What are the key properties of N-benzyl-6-[(2E)-2-(fluoromethylidene)butoxy]-N-methyl-1,3-benzoxazol-2-amine?
N-benzyl-6-[(2E)-2-(fluoromethylidene)butoxy]-N-methyl-1,3-benzoxazol-2-amine has a molecular weight of 340.40 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[(2E)-2-(fluoromethylidene)butoxy]-N-methyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 163444149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).