trans-(1S,2S)-2-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]cyclopropane-1-carboxamide

C15H19ClFNO2 — CID 97340419

IUPACtrans-(1S,2S)-2-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]cyclopropane-1-carboxamide
SMILESCC(C)[C@@H](CO)NC(=O)[C@H]1C[C@@H]1c1c(F)cccc1Cl
InChIInChI=1S/C15H19ClFNO2/c1-8(2)13(7-19)18-15(20)10-6-9(10)14-11(16)4-3-5-12(14)17/h3-5,8-10,13,19H,6-7H2,1-2H3,(H,18,20)/t9-,10-,13+/m0/s1
InChIKeyBWPXRYWNELQWCH-OUJBWJOFSA-N
MW299.77 g/mol
LogP2.72
Rot. Bonds5

About trans-(1S,2S)-2-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]cyclopropane-1-carboxamide (PubChem CID 97340419) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]cyclopropane-1-carboxamide
PubChem CID97340419
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Nametrans-(1S,2S)-2-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]cyclopropane-1-carboxamide
SMILESCC(C)[C@@H](CO)NC(=O)[C@H]1C[C@@H]1c1c(F)cccc1Cl
InChIInChI=1S/C15H19ClFNO2/c1-8(2)13(7-19)18-15(20)10-6-9(10)14-11(16)4-3-5-12(14)17/h3-5,8-10,13,19H,6-7H2,1-2H3,(H,18,20)/t9-,10-,13+/m0/s1
InChIKeyBWPXRYWNELQWCH-OUJBWJOFSA-N
XLogP2.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]cyclopropane-1-carboxamide (CID 97340419) is trans-(1S,2S)-2-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]cyclopropane-1-carboxamide is CC(C)[C@@H](CO)NC(=O)[C@H]1C[C@@H]1c1c(F)cccc1Cl.
What is the InChIKey of trans-(1S,2S)-2-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]cyclopropane-1-carboxamide?
The InChIKey is BWPXRYWNELQWCH-OUJBWJOFSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c1-8(2)13(7-19)18-15(20)10-6-9(10)14-11(16)4-3-5-12(14)17/h3-5,8-10,13,19H,6-7H2,1-2H3,(H,18,20)/t9-,10-,13+/m0/s1.
What are the key properties of trans-(1S,2S)-2-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 299.77 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 97340419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).