N-[(3,3-difluoro-1-methylpyrrolidin-2-yl)methyl]-1,3-benzoxazol-2-amine

C13H15F2N3O — CID 166810447

IUPACN-[(3,3-difluoro-1-methylpyrrolidin-2-yl)methyl]-1,3-benzoxazol-2-amine
SMILESCN1CCC(F)(F)C1CNc1nc2ccccc2o1
InChIInChI=1S/C13H15F2N3O/c1-18-7-6-13(14,15)11(18)8-16-12-17-9-4-2-3-5-10(9)19-12/h2-5,11H,6-8H2,1H3,(H,16,17)
InChIKeyMGHNRRPEVWLCKT-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.58
Rot. Bonds3

About N-[(3,3-difluoro-1-methylpyrrolidin-2-yl)methyl]-1,3-benzoxazol-2-amine

N-[(3,3-difluoro-1-methylpyrrolidin-2-yl)methyl]-1,3-benzoxazol-2-amine (PubChem CID 166810447) has the molecular formula C13H15F2N3O and a molecular weight of 267.28 g/mol. Its IUPAC name is N-[(3,3-difluoro-1-methylpyrrolidin-2-yl)methyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(3,3-difluoro-1-methylpyrrolidin-2-yl)methyl]-1,3-benzoxazol-2-amine
PubChem CID166810447
Molecular FormulaC13H15F2N3O
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC NameN-[(3,3-difluoro-1-methylpyrrolidin-2-yl)methyl]-1,3-benzoxazol-2-amine
SMILESCN1CCC(F)(F)C1CNc1nc2ccccc2o1
InChIInChI=1S/C13H15F2N3O/c1-18-7-6-13(14,15)11(18)8-16-12-17-9-4-2-3-5-10(9)19-12/h2-5,11H,6-8H2,1H3,(H,16,17)
InChIKeyMGHNRRPEVWLCKT-UHFFFAOYSA-N
XLogP2.58
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1,3-benzoxazol-2-amine
CID 71879901
N-[(1-methylcyclohexyl)methyl]-1,3-benzoxazol-2-amine
CID 114095046
N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-2-amine
CID 55023477
1-[(1,3-benzoxazol-2-ylamino)methyl]-4,4-dimethylcyclohexan-1-ol
CID 65118611
N-(oxan-4-ylmethyl)-1,3-benzoxazol-2-amine
CID 62351549
tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate
CID 71630205
N-propyl-1,3-benzoxazol-2-amine
CID 584386
N-(1-methylcyclobutyl)-1,3-benzoxazol-2-amine
CID 115765396
N-[[4-(aminomethyl)cyclohexyl]methyl]-1,3-benzoxazol-2-amine
CID 70938203
N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]-1,3-benzoxazol-2-amine
CID 97338006
N-(1,3-benzoxazol-2-yl)-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 63318578
1-(1,3-benzoxazol-2-ylamino)-2-methylpropan-2-ol
CID 63118851

Frequently Asked Questions

What is the IUPAC name of N-[(3,3-difluoro-1-methylpyrrolidin-2-yl)methyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(3,3-difluoro-1-methylpyrrolidin-2-yl)methyl]-1,3-benzoxazol-2-amine (CID 166810447) is N-[(3,3-difluoro-1-methylpyrrolidin-2-yl)methyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(3,3-difluoro-1-methylpyrrolidin-2-yl)methyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(3,3-difluoro-1-methylpyrrolidin-2-yl)methyl]-1,3-benzoxazol-2-amine is CN1CCC(F)(F)C1CNc1nc2ccccc2o1.
What is the InChIKey of N-[(3,3-difluoro-1-methylpyrrolidin-2-yl)methyl]-1,3-benzoxazol-2-amine?
The InChIKey is MGHNRRPEVWLCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O/c1-18-7-6-13(14,15)11(18)8-16-12-17-9-4-2-3-5-10(9)19-12/h2-5,11H,6-8H2,1H3,(H,16,17).
What are the key properties of N-[(3,3-difluoro-1-methylpyrrolidin-2-yl)methyl]-1,3-benzoxazol-2-amine?
N-[(3,3-difluoro-1-methylpyrrolidin-2-yl)methyl]-1,3-benzoxazol-2-amine has a molecular weight of 267.28 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-difluoro-1-methylpyrrolidin-2-yl)methyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 166810447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).