(1S)-1-cyclopropyl-1-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine

C16H18F2N2O — CID 97335851

IUPAC(1S)-1-cyclopropyl-1-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine
SMILESCc1nc(CN[C@H](c2cc(F)ccc2F)C2CC2)oc1C
InChIInChI=1S/C16H18F2N2O/c1-9-10(2)21-15(20-9)8-19-16(11-3-4-11)13-7-12(17)5-6-14(13)18/h5-7,11,16,19H,3-4,8H2,1-2H3/t16-/m0/s1
InChIKeyWKHBAOTUWOHILU-INIZCTEOSA-N
MW292.33 g/mol
LogP3.81
Rot. Bonds5

About (1S)-1-cyclopropyl-1-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine

(1S)-1-cyclopropyl-1-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine (PubChem CID 97335851) has the molecular formula C16H18F2N2O and a molecular weight of 292.33 g/mol. Its IUPAC name is (1S)-1-cyclopropyl-1-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name(1S)-1-cyclopropyl-1-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine
PubChem CID97335851
Molecular FormulaC16H18F2N2O
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name(1S)-1-cyclopropyl-1-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine
SMILESCc1nc(CN[C@H](c2cc(F)ccc2F)C2CC2)oc1C
InChIInChI=1S/C16H18F2N2O/c1-9-10(2)21-15(20-9)8-19-16(11-3-4-11)13-7-12(17)5-6-14(13)18/h5-7,11,16,19H,3-4,8H2,1-2H3/t16-/m0/s1
InChIKeyWKHBAOTUWOHILU-INIZCTEOSA-N
XLogP3.81
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclopropyl-1-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine?
The IUPAC name of (1S)-1-cyclopropyl-1-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine (CID 97335851) is (1S)-1-cyclopropyl-1-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine.
What is the SMILES notation for (1S)-1-cyclopropyl-1-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine?
The canonical SMILES for (1S)-1-cyclopropyl-1-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine is Cc1nc(CN[C@H](c2cc(F)ccc2F)C2CC2)oc1C.
What is the InChIKey of (1S)-1-cyclopropyl-1-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine?
The InChIKey is WKHBAOTUWOHILU-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18F2N2O/c1-9-10(2)21-15(20-9)8-19-16(11-3-4-11)13-7-12(17)5-6-14(13)18/h5-7,11,16,19H,3-4,8H2,1-2H3/t16-/m0/s1.
What are the key properties of (1S)-1-cyclopropyl-1-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine?
(1S)-1-cyclopropyl-1-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine has a molecular weight of 292.33 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cyclopropyl-1-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine is sourced from PubChem (CID 97335851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).