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

C15H16ClFN2O — CID 164639907

IUPAC(1S)-1-(3-chloro-4-fluorophenyl)-1-cyclopropyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
SMILESCc1cnc(CN[C@H](c2ccc(F)c(Cl)c2)C2CC2)o1
InChIInChI=1S/C15H16ClFN2O/c1-9-7-18-14(20-9)8-19-15(10-2-3-10)11-4-5-13(17)12(16)6-11/h4-7,10,15,19H,2-3,8H2,1H3/t15-/m0/s1
InChIKeyMLTVTPVQJKNTST-HNNXBMFYSA-N
MW294.76 g/mol
LogP4.02
Rot. Bonds5

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

(1S)-1-(3-chloro-4-fluorophenyl)-1-cyclopropyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine (PubChem CID 164639907) has the molecular formula C15H16ClFN2O and a molecular weight of 294.76 g/mol. Its IUPAC name is (1S)-1-(3-chloro-4-fluorophenyl)-1-cyclopropyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name(1S)-1-(3-chloro-4-fluorophenyl)-1-cyclopropyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
PubChem CID164639907
Molecular FormulaC15H16ClFN2O
Molecular Weight294.76 g/mol
Exact Mass294.09
IUPAC Name(1S)-1-(3-chloro-4-fluorophenyl)-1-cyclopropyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
SMILESCc1cnc(CN[C@H](c2ccc(F)c(Cl)c2)C2CC2)o1
InChIInChI=1S/C15H16ClFN2O/c1-9-7-18-14(20-9)8-19-15(10-2-3-10)11-4-5-13(17)12(16)6-11/h4-7,10,15,19H,2-3,8H2,1H3/t15-/m0/s1
InChIKeyMLTVTPVQJKNTST-HNNXBMFYSA-N
XLogP4.02
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chloro-4-fluorophenyl)-1-cyclopropyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine?
The IUPAC name of (1S)-1-(3-chloro-4-fluorophenyl)-1-cyclopropyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine (CID 164639907) is (1S)-1-(3-chloro-4-fluorophenyl)-1-cyclopropyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine.
What is the SMILES notation for (1S)-1-(3-chloro-4-fluorophenyl)-1-cyclopropyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine?
The canonical SMILES for (1S)-1-(3-chloro-4-fluorophenyl)-1-cyclopropyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine is Cc1cnc(CN[C@H](c2ccc(F)c(Cl)c2)C2CC2)o1.
What is the InChIKey of (1S)-1-(3-chloro-4-fluorophenyl)-1-cyclopropyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine?
The InChIKey is MLTVTPVQJKNTST-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H16ClFN2O/c1-9-7-18-14(20-9)8-19-15(10-2-3-10)11-4-5-13(17)12(16)6-11/h4-7,10,15,19H,2-3,8H2,1H3/t15-/m0/s1.
What are the key properties of (1S)-1-(3-chloro-4-fluorophenyl)-1-cyclopropyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine?
(1S)-1-(3-chloro-4-fluorophenyl)-1-cyclopropyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine has a molecular weight of 294.76 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chloro-4-fluorophenyl)-1-cyclopropyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine is sourced from PubChem (CID 164639907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).